Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures
Abstract
In this work, we report a new method to make heteroleptic cyclometallated iridium(III) complexes that employs 1,2-dimethoxyethane (DME) instead of the commonly used 2-ethoxyethanol for the addition of ancillary ligands to chloro-bridged dimeric iridium species. Thus, picolinic acid was quickly and cleanly added to [(F2ppy)2Ir(Cl)]2 (where F2ppy=2-(4',6'-difluorophenyl)pyridinato) with base under DME reflux to afford (F2ppy)2Ir(picolinate) (FIrpic) in excellent yield. The high purity of the products obviates the need for further purification, an improvement over the common route in which column chromatography is required. We prepared eleven picolinate complexes by this route, eight of which were characterized by single crystal x-ray diffraction. The complexes possess the same distorted octahedral geometry with two bidentate phenylpyridine ligands and one bidentate 2-picolinate ligand. All of the compounds exhibited efficient phosphorescence with colors ranging from blue to orange; photophysical measurements revealed emission quantum yields as high as 0.92, while most surpassed 0.5. Time-dependent density functional theory calculations, coupled with the use of natural transition orbitals (NTOs), allowed a detailed interpretation of the electronic structures for the complexes. The nature of the acceptor orbital for the lowest-energy triplet state NTO was discovered to be an important predictor for the emission spectra of FIrpic and its congeners.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Univ. of Minnesota, Minneapolis, MN (United States)
- Publication Date:
- Research Org.:
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA), Office of Defense Nuclear Nonproliferation; USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- OSTI Identifier:
- 1580469
- Alternate Identifier(s):
- OSTI ID: 1576636
- Report Number(s):
- LLNL-JRNL-769051
Journal ID: ISSN 0020-1693; 960489
- Grant/Contract Number:
- AC52-07NA27344; AC03-76SF00098; FG02-17ER16362
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Inorganica Chimica Acta
- Additional Journal Information:
- Journal Volume: 496; Journal Issue: C; Journal ID: ISSN 0020-1693
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Photoluminescencel Phosphorescent iridium complex; Blue emission; DFT calculations; OLED; FIrpic synthesis
Citation Formats
Sanner, Robert D., Cherepy, Nerine J., Martinez, H. Paul, Pham, Hung Q., and Young, Victor G. Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures. United States: N. p., 2019.
Web. doi:10.1016/j.ica.2019.119040.
Sanner, Robert D., Cherepy, Nerine J., Martinez, H. Paul, Pham, Hung Q., & Young, Victor G. Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures. United States. https://doi.org/10.1016/j.ica.2019.119040
Sanner, Robert D., Cherepy, Nerine J., Martinez, H. Paul, Pham, Hung Q., and Young, Victor G. Thu .
"Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures". United States. https://doi.org/10.1016/j.ica.2019.119040. https://www.osti.gov/servlets/purl/1580469.
@article{osti_1580469,
title = {Highly efficient phosphorescence from cyclometallated iridium(III) compounds: Improved syntheses of picolinate complexes and quantum chemical studies of their electronic structures},
author = {Sanner, Robert D. and Cherepy, Nerine J. and Martinez, H. Paul and Pham, Hung Q. and Young, Victor G.},
abstractNote = {In this work, we report a new method to make heteroleptic cyclometallated iridium(III) complexes that employs 1,2-dimethoxyethane (DME) instead of the commonly used 2-ethoxyethanol for the addition of ancillary ligands to chloro-bridged dimeric iridium species. Thus, picolinic acid was quickly and cleanly added to [(F2ppy)2Ir(Cl)]2 (where F2ppy=2-(4',6'-difluorophenyl)pyridinato) with base under DME reflux to afford (F2ppy)2Ir(picolinate) (FIrpic) in excellent yield. The high purity of the products obviates the need for further purification, an improvement over the common route in which column chromatography is required. We prepared eleven picolinate complexes by this route, eight of which were characterized by single crystal x-ray diffraction. The complexes possess the same distorted octahedral geometry with two bidentate phenylpyridine ligands and one bidentate 2-picolinate ligand. All of the compounds exhibited efficient phosphorescence with colors ranging from blue to orange; photophysical measurements revealed emission quantum yields as high as 0.92, while most surpassed 0.5. Time-dependent density functional theory calculations, coupled with the use of natural transition orbitals (NTOs), allowed a detailed interpretation of the electronic structures for the complexes. The nature of the acceptor orbital for the lowest-energy triplet state NTO was discovered to be an important predictor for the emission spectra of FIrpic and its congeners.},
doi = {10.1016/j.ica.2019.119040},
journal = {Inorganica Chimica Acta},
number = C,
volume = 496,
place = {United States},
year = {2019},
month = {7}
}
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Chart 1: Heteroleptic iridium(III) picolinates prepared in this study.
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Works referenced in this record:
Blue Light Emitting Ir(III) Compounds for OLEDs - New Insights into Ancillary Ligand Effects on the Emitting Triplet State
journal, May 2009
- Rausch, Andreas F.; Thompson, Mark E.; Yersin, Hartmut
- The Journal of Physical Chemistry A, Vol. 113, Issue 20
Customized Energy Down-Shift Using Iridium Complexes for Enhanced Performance of Polymer Solar Cells
journal, October 2016
- Kim, Hyun-Tak; Seo, Ji Hoon; Ahn, Jeong Hyuk
- ACS Energy Letters, Vol. 1, Issue 5
Exploring Cyclometalated Ir Complexes as Donor Materials for Organic Solar Cells
journal, June 2013
- Fleetham, Tyler B.; Wang, Zixing; Li, Jian
- Inorganic Chemistry, Vol. 52, Issue 13
Long-Lived Charge Separated State in NiO-Based p-Type Dye-Sensitized Solar Cells with Simple Cyclometalated Iridium Complexes
journal, June 2014
- Gennari, Marcello; Légalité, Florent; Zhang, Lei
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 13
New iridium(III) cyclometalates with extended absorption features for bulk heterojunction solar cells
journal, June 2016
- Tan, Guiping; Liu, Peng; Wu, Hao
- Journal of Organometallic Chemistry, Vol. 812
Effect of diphenylamine substituent on charge-transfer absorption features of the iridium complexes and application in dye-sensitized solar cell
journal, January 2015
- Wang, DongDong; Dong, Hua; Wu, Yong
- Journal of Organometallic Chemistry, Vol. 775
Nanocomposites Containing Neutral Blue Emitting Cyclometalated Iridium(III) Emitters for Oxygen Sensing
journal, June 2012
- Marín-Suárez, Marta; Curchod, Basile F. E.; Tavernelli, Ivano
- Chemistry of Materials, Vol. 24, Issue 12
Porous Phosphorescent Coordination Polymers for Oxygen Sensing
journal, January 2010
- Xie, Zhigang; Ma, Liqing; deKrafft, Kathryn E.
- Journal of the American Chemical Society, Vol. 132, Issue 3
Red- and Green-Emitting Iridium(III) Complexes for a Dual Barometric and Temperature-Sensitive Paint
journal, September 2009
- Fischer, Lorenz H.; Stich, Matthias I. J.; Wolfbeis, Otto S.
- Chemistry - A European Journal, Vol. 15, Issue 41
A Phosphorescent Ir(III) Complex for Selective Fluoride Ion Sensing with a High Signal-to-Noise Ratio
journal, October 2008
- You, Youngmin; Park, Soo Young
- Advanced Materials, Vol. 20, Issue 20
Iridium(III) Complex-Coated Nanosystem for Ratiometric Upconversion Luminescence Bioimaging of Cyanide Anions
journal, October 2011
- Liu, Jinliang; Liu, Yi; Liu, Qian
- Journal of the American Chemical Society, Vol. 133, Issue 39
Dual-Emissive Cyclometalated Iridium(III) Polypyridine Complexes as Ratiometric Biological Probes and Organelle-Selective Bioimaging Reagents
journal, June 2015
- Zhang, Kenneth Yin; Liu, Hua-Wei; Tang, Man-Chung
- Inorganic Chemistry, Vol. 54, Issue 13
Spectral- and Pulse-Shape Discrimination in Triplet-Harvesting Plastic Scintillators
journal, December 2012
- Feng, P. L.; Villone, J.; Hattar, K.
- IEEE Transactions on Nuclear Science, Vol. 59, Issue 6, p. 3312-3319
Efficient plastic scintillators utilizing phosphorescent dopants
journal, January 2007
- Campbell, I. H.; Crone, B. K.
- Applied Physics Letters, Vol. 90, Issue 1, Article No. 012117
Pulse shape discrimination between (fast or thermal) neutrons and gamma rays with plastic scintillators: State of the art
journal, March 2015
- Bertrand, Guillaume H. V.; Hamel, Matthieu; Normand, Stéphane
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 776
Bismuth-loaded plastic scintillators for gamma-ray spectroscopy
journal, January 2012
- Rupert, B. L.; Cherepy, N. J.; Sturm, B. W.
- EPL (Europhysics Letters), Vol. 97, Issue 2
Thermo- and radioluminescent polystyrene based plastic scintillators doped with phosphorescent iridium( iii ) complexes
journal, January 2014
- Sguerra, F.; Marion, R.; Bertrand, G. H. V.
- Journal of Materials Chemistry C, Vol. 2, Issue 30
Recent advances in light-emitting electrochemical cells
journal, October 2011
- Costa, Rubén D.; Ortí, Enrique; Bolink, Henk J.
- Pure and Applied Chemistry, Vol. 83, Issue 12
Fluorine-free blue-green emitters for light-emitting electrochemical cells
journal, January 2014
- Evariste, Sloane; Sandroni, Martina; Rees, Thomas W.
- J. Mater. Chem. C, Vol. 2, Issue 29
Electrogenerated Chemiluminescence from Heteroleptic Iridium(III) Complexes with Multicolor Emission
journal, January 2015
- Zhou, Yuyang; Gao, Hongfang; Wang, Xiaomei
- Inorganic Chemistry, Vol. 54, Issue 4
Multicolored Electrogenerated Chemiluminescence from Ortho-Metalated Iridium(III) Systems
journal, January 2004
- Muegge, Brian D.; Richter, Mark M.
- Analytical Chemistry, Vol. 76, Issue 1
Recent Advances in Transition Metal Complexes and Light-Management Engineering in Organic Optoelectronic Devices
journal, July 2014
- Choy, Wallace C. H.; Chan, Wai Kin; Yuan, Yuping
- Advanced Materials, Vol. 26, Issue 31
Transition-metal phosphors with cyclometalating ligands: fundamentals and applications
journal, January 2010
- Chi, Yun; Chou, Pi-Tai
- Chem. Soc. Rev., Vol. 39, Issue 2
Heavy metal organometallic electrophosphors derived from multi-component chromophores
journal, July 2009
- Wong, Wai-Yeung; Ho, Cheuk-Lam
- Coordination Chemistry Reviews, Vol. 253, Issue 13-14
Small-molecular blue phosphorescent dyes for organic light-emitting devices
journal, January 2013
- Ho, Cheuk-Lam; Wong, Wai-Yeung
- New Journal of Chemistry, Vol. 37, Issue 6
Coordination complexes exhibiting room-temperature phosphorescence: Evaluation of their suitability as triplet emitters in organic light emitting diodes
journal, August 2006
- Evans, Rachel C.; Douglas, Peter; Winscom, Christopher J.
- Coordination Chemistry Reviews, Vol. 250, Issue 15-16
Recent Progresses on Materials for Electrophosphorescent Organic Light-Emitting Devices
journal, October 2010
- Xiao, Lixin; Chen, Zhijian; Qu, Bo
- Advanced Materials, Vol. 23, Issue 8, p. 926-952
Cyclometallated iridium complexes for conversion of light into electricity and electricity into light
journal, August 2009
- Baranoff, Etienne; Yum, Jun-Ho; Graetzel, Michael
- Journal of Organometallic Chemistry, Vol. 694, Issue 17
Feeling blue? Blue phosphors for OLEDs
journal, October 2011
- Fu, Hungshin; Cheng, Yi-Ming; Chou, Pi-Tai
- Materials Today, Vol. 14, Issue 10
High-efficiency fluorescent organic light-emitting devices using a phosphorescent sensitizer
journal, February 2000
- Baldo, M. A.; Thompson, M. E.; Forrest, S. R.
- Nature, Vol. 403, Issue 6771
Spin-Orbit Coupling in Phosphorescent Iridium(III) Complexes
journal, July 2011
- Smith, Arthur R. G.; Burn, Paul L.; Powell, Ben J.
- ChemPhysChem, Vol. 12, Issue 13
Nearly 100% internal phosphorescence efficiency in an organic light-emitting device
journal, November 2001
- Adachi, Chihaya; Baldo, Marc A.; Thompson, Mark E.
- Journal of Applied Physics, Vol. 90, Issue 10
Synthesis and Characterization of Phosphorescent Cyclometalated Iridium Complexes
journal, March 2001
- Lamansky, Sergey; Djurovich, Peter; Murphy, Drew
- Inorganic Chemistry, Vol. 40, Issue 7
Synthesis and Characterization of Facial and Meridional Tris-cyclometalated Iridium(III) Complexes
journal, June 2003
- Tamayo, Arnold B.; Alleyne, Bert D.; Djurovich, Peter I.
- Journal of the American Chemical Society, Vol. 125, Issue 24
Endothermic energy transfer: A mechanism for generating very efficient high-energy phosphorescent emission in organic materials
journal, September 2001
- Adachi, Chihaya; Kwong, Raymond C.; Djurovich, Peter
- Applied Physics Letters, Vol. 79, Issue 13
Photophysical and Electrochemical Properties of Heteroleptic Tris-Cyclometalated Iridium(III) Complexes
journal, June 2005
- Dedeian, Kenneth; Shi, Jianmin; Shepherd, Nigel
- Inorganic Chemistry, Vol. 44, Issue 13
Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes
journal, December 2011
- Baranoff, Etienne; Curchod, Basile F. E.; Frey, Julien
- Inorganic Chemistry, Vol. 51, Issue 1
Room-temperature combinatorial screening of cyclometallated iridium(iii) complexes for a step towards molecular control of colour purity
journal, January 2011
- Baranoff, Etienne; Jung, Il; Scopelliti, Rosario
- Dalton Transactions, Vol. 40, Issue 26
FIrpic: archetypal blue phosphorescent emitter for electroluminescence
journal, January 2015
- Baranoff, Etienne; Curchod, Basile F. E.
- Dalton Transactions, Vol. 44, Issue 18
Matrix Effects on the Triplet State of the OLED Emitter Ir(4,6-dFppy) 2 (pic) (FIrpic): Investigations by High-Resolution Optical Spectroscopy
journal, March 2009
- Rausch, Andreas F.; Thompson, Mark E.; Yersin, Hartmut
- Inorganic Chemistry, Vol. 48, Issue 5
Phosphorescent iridium( iii ) complexes: toward high phosphorescence quantum efficiency through ligand control
journal, January 2009
- You, Youngmin; Park, Soo Young
- Dalton Trans., Issue 8
Theoretical studies on the electronic structures and spectral properties of a series of bis-cyclometalated iridium(III) complexes using density functional theory
journal, June 2013
- Han, Deming; Zhang, Gang; Cai, Hongxing
- Journal of Luminescence, Vol. 138
Theoretical studies on the ground and excited states of blue phosphorescent cyclometalated Ir(III) complexes having ancillary ligand
journal, July 2006
- Park, No Gill; Choi, Gyu Cheol; Lee, Young Hee
- Current Applied Physics, Vol. 6, Issue 4
Tuning the electronic and photophysical properties of heteroleptic iridium(iii) phosphorescent emitters through ancillary ligand substitution: a theoretical perspective
journal, January 2013
- Li, Huifang; Winget, Paul; Risko, Chad
- Physical Chemistry Chemical Physics, Vol. 15, Issue 17
Theoretical Study of the Cyclometalated Iridium(III) Complexes Used as Chromophores for Organic Light-Emitting Diodes
journal, January 2009
- Minaev, Boris; Minaeva, Valentina; Ågren, Hans
- The Journal of Physical Chemistry A, Vol. 113, Issue 4
Theoretical Studies of Blue-Emitting Iridium Complexes with Different Ancillary Ligands
journal, August 2008
- Gu, Xin; Fei, Teng; Zhang, Houyu
- The Journal of Physical Chemistry A, Vol. 112, Issue 36
Theoretical study on the spectroscopic properties and electronic structures of heteroleptic phosphorescent Ir(III) complexes
journal, May 2009
- Zhang, Min; Li, Ze-Sheng; Li, Yan
- International Journal of Quantum Chemistry, Vol. 109, Issue 6
Benzo[ h ]quinolin-10-yl- N Iridium(III) Complexes
journal, March 1974
- Nonoyama, Matsuo
- Bulletin of the Chemical Society of Japan, Vol. 47, Issue 3
Photophysical effects of metal-carbon .sigma. bonds in ortho-metalated complexes of iridium(III) and rhodium(III)
journal, October 1984
- Sprouse, S.; King, K. A.; Spellane, P. J.
- Journal of the American Chemical Society, Vol. 106, Issue 22
Highly Phosphorescent Bis-Cyclometalated Iridium Complexes: Synthesis, Photophysical Characterization, and Use in Organic Light Emitting Diodes
journal, May 2001
- Lamansky, Sergey; Djurovich, Peter; Murphy, Drew
- Journal of the American Chemical Society, Vol. 123, Issue 18
Aggregation induced colour change for phosphorescent iridium(iii) complex-based anionic surfactants
journal, January 2011
- Mauro, Matteo; De Paoli, Gabriele; Otter, Matthias
- Dalton Transactions, Vol. 40, Issue 45
Inter-Ligand Energy Transfer and Related Emission Change in the Cyclometalated Heteroleptic Iridium Complex: Facile and Efficient Color Tuning over the Whole Visible Range by the Ancillary Ligand Structure
journal, September 2005
- You, Youngmin; Park, Soo Young
- Journal of the American Chemical Society, Vol. 127, Issue 36
Substituent effect of ancillary ligands on the luminescence of bis[4,6-(di-fluorophenyl)-pyridinato-N,C2′]iridium(iii) complexes
journal, January 2012
- Zhou, Yuyang; Li, Wanfei; Liu, Yang
- Dalton Transactions, Vol. 41, Issue 31
Sensitisation of Eu( iii )- and Tb( iii )-based luminescence by Ir( iii ) units in Ir/lanthanide dyads: evidence for parallel energy-transfer and electron-transfer based mechanisms
journal, January 2014
- Sykes, Daniel; Cankut, Ahmet J.; Ali, Noorshida Mohd
- Dalton Trans., Vol. 43, Issue 17
Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes
journal, December 2011
- Baranoff, Etienne; Curchod, Basile F. E.; Monti, Filippo
- Inorganic Chemistry, Vol. 51, Issue 2
Bismuth- and lithium-loaded plastic scintillators for gamma and neutron detection
journal, April 2015
- Cherepy, Nerine J.; Sanner, Robert D.; Beck, Patrick R.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 778, p. 126-132
Blue light emission from cyclometallated iridium(III) cyano complexes: Syntheses, crystal structures, and photophysical properties
journal, January 2016
- Sanner, Robert D.; Cherepy, Nerine J.; Young, Victor G.
- Inorganica Chimica Acta, Vol. 440
Synthesis and characterization of cyclometalated Ir(III) complexes with pyrazolyl ancillary ligands
journal, January 2004
- Li, Jian; Djurovich, Peter I.; Alleyne, Bert D.
- Polyhedron, Vol. 23, Issue 2-3
The Cambridge Structural Database
journal, April 2016
- Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P.
- Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179
Single-crystal structure validation with the program PLATON
journal, January 2003
- Spek, A. L.
- Journal of Applied Crystallography, Vol. 36, Issue 1, p. 7-13
Stable Blue Phosphorescence Iridium(III) Cyclometalated Complexes Prompted by Intramolecular Hydrogen Bond in Ancillary Ligand
journal, March 2016
- Yi, Seungjun; Kim, Jin-Hyoung; Cho, Yang-Jin
- Inorganic Chemistry, Vol. 55, Issue 7
Cyclometalated Ir(III) Complexes for High-Efficiency Solution-Processable Blue PhOLEDs
journal, May 2013
- Kozhevnikov, Valery N.; Zheng, Yonghao; Clough, Matthew
- Chemistry of Materials, Vol. 25, Issue 11
Benchmarking Time-Dependent Density Functional Theory for Excited State Geometries of Organic Molecules in Gas-Phase and in Solution
journal, April 2013
- Guido, Ciro A.; Knecht, Stefan; Kongsted, Jacob
- Journal of Chemical Theory and Computation, Vol. 9, Issue 5
TD-DFT Benchmark on Inorganic Pt(II) and Ir(III) Complexes
journal, June 2015
- Latouche, Camille; Skouteris, Dimitrios; Palazzetti, Federico
- Journal of Chemical Theory and Computation, Vol. 11, Issue 7
Natural transition orbitals
journal, March 2003
- Martin, Richard L.
- The Journal of Chemical Physics, Vol. 118, Issue 11
SHELXT – Integrated space-group and crystal-structure determination
journal, January 2015
- Sheldrick, George M.
- Acta Crystallographica Section A Foundations and Advances, Vol. 71, Issue 1, p. 3-8
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
journal, December 1979
- Levy, M.
- Proceedings of the National Academy of Sciences, Vol. 76, Issue 12
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions
journal, November 2006
- Zhao, Yan; Truhlar, Donald G.
- The Journal of Chemical Physics, Vol. 125, Issue 19, Article No. 194101
Accurate Coulomb-fitting basis sets for H to Rn
journal, January 2006
- Weigend, Florian
- Physical Chemistry Chemical Physics, Vol. 8, Issue 9
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
journal, January 2005
- Weigend, Florian; Ahlrichs, Reinhart
- Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
journal, January 1987
- Dolg, M.; Wedig, U.; Stoll, H.
- The Journal of Chemical Physics, Vol. 86, Issue 2
Density-Functional Theory for Time-Dependent Systems
journal, March 1984
- Runge, Erich; Gross, E. K. U.
- Physical Review Letters, Vol. 52, Issue 12
The calculations of excited-state properties with Time-Dependent Density Functional Theory
journal, January 2013
- Adamo, Carlo; Jacquemin, Denis
- Chem. Soc. Rev., Vol. 42, Issue 3
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
journal, November 1998
- Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J.
- The Journal of Chemical Physics, Vol. 109, Issue 19
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
journal, July 2004
- Yanai, Takeshi; Tew, David P.; Handy, Nicholas C.
- Chemical Physics Letters, Vol. 393, Issue 1-3, p. 51-57
Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
journal, January 1985
- Wadt, Willard R.; Hay, P. Jeffrey
- The Journal of Chemical Physics, Vol. 82, Issue 1
Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg
journal, January 1985
- Hay, P. Jeffrey; Wadt, Willard R.
- The Journal of Chemical Physics, Vol. 82, Issue 1
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
journal, January 1985
- Hay, P. Jeffrey; Wadt, Willard R.
- The Journal of Chemical Physics, Vol. 82, Issue 1, p. 299-310
Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields
journal, November 1994
- Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.
- The Journal of Physical Chemistry, Vol. 98, Issue 45, p. 11623-11627
Density‐functional thermochemistry. III. The role of exact exchange
journal, April 1993
- Becke, Axel D.
- The Journal of Chemical Physics, Vol. 98, Issue 7, p. 5648-5652
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
journal, January 1988
- Lee, Chengteh; Yang, Weitao; Parr, Robert G.
- Physical Review B, Vol. 37, Issue 2
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