Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Important features of the potential energy surface of the methylamine plus O(1D) reaction

Journal Article · · Physical Chemistry Chemical Physics. PCCP
DOI:https://doi.org/10.1039/c9cp05039f· OSTI ID:1803411
This research presents an ab initio characterization of the potential energy surface for the methylamine plus 1D oxygen atom reaction, which may be relevant to interstellar chemistry. Geometries and harmonic vibrational frequencies were determined for all stationary points at the CCSD(T)/aug-cc-pVTZ level of theory. The focal point method along with several additive corrections was used to obtain reliable CCSDT(Q)/CBS potential energy surface features. Extensive conformational analysis and intrinsic reaction coordinate computations were performed to ensure accurate chemical connectivity of the stationary points. Additionally, five minima were determined to be possible products of this reaction and three novel transition states were found that were previously unreported or mislabeled in the literature. The pathways we present can be used to guide further searches for NH2 containing species in the interstellar medium.
Research Organization:
Univ. of Georgia, Athens, GA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0018412
OSTI ID:
1803411
Alternate ID(s):
OSTI ID: 1572206
Journal Information:
Physical Chemistry Chemical Physics. PCCP, Journal Name: Physical Chemistry Chemical Physics. PCCP Journal Issue: 43 Vol. 21; ISSN 1463-9076
Publisher:
Royal Society of ChemistryCopyright Statement
Country of Publication:
United States
Language:
English

References (88)

Synthesis of Prebiotic Glycerol in Interstellar Ices journal October 2014
Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F (X=F, Cl, CN, OH, SH, NH2, PH2) journal May 2003
NBO 6.0 : Natural bond orbital analysis program journal March 2013
Theoretical study of possible ion-molecule reactions leading to precursors of glycine in the interstellar medium journal January 2004
Recursive intermediate factorization and complete computational linearization of the coupled-cluster single, double, triple, and quadruple excitation equations journal January 1991
Prebiotic Chemical Evolution in the Astrophysical Context journal April 2015
The adiabatic correction to molecular potential surfaces in the SCF approximation journal January 1984
A new implementation of the full CCSDT model for molecular electronic structure journal November 1988
Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods journal February 1990
Amino acids in meteorites journal January 1983
A matrix-isolation infrared spectroscopic study of the reactions of methane and methanol with ozone journal March 1994
A fifth-order perturbation comparison of electron correlation theories journal May 1989
Why CCSD(T) works: a different perspective journal December 1997
One possible origin of ethanol in interstellar medium: Photochemistry of mixed CO2–C2H6 films at 11K. A FTIR study journal April 2007
Ab initio study of the C+HNC, N+C2H, H+C2N and H+CNC reactions journal August 2015
Laboratory millimeter wave spectrum of N-methylhydroxylamine journal May 2017
First-principles study of the formation of glycine-producing radicals from common interstellar species journal March 2018
Many – Body Methods in Chemistry and Physics book January 2009
The Molecular Universe journal June 2011
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability journal June 2017
Pathways to Meteoritic Glycine and Methylamine journal February 2017
Convergent Partially Augmented Basis Sets for Post-Hartree−Fock Calculations of Molecular Properties and Reaction Barrier Heights journal December 2010
A Correlation of Reaction Rates journal January 1955
Formation of Amino Acid Precursors in the Interstellar Medium. A DFT Study of Some Gas-Phase Reactions Starting with Methylenimine journal May 2001
Combined Crossed Beam and Theoretical Studies of the N( 2 D) + C 2 H 4 Reaction and Implications for Atmospheric Models of Titan journal October 2012
Theoretical Examination of O( 1 D) Insertion Reactions to Form Methanediol, Methoxymethanol, and Aminomethanol journal May 2013
Comets and the Formation of Biochemical Compounds on the Primitive Earth journal April 1961
Racemic amino acids from the ultraviolet photolysis of interstellar ice analogues journal March 2002
Amino acids from ultraviolet irradiation of interstellar ice analogues journal March 2002
Collisional excitation of interstellar PO(X 2 Π) by He: new ab initio potential energy surfaces and scattering calculations journal January 2018
Extraterrestrial prebiotic molecules: photochemistry vs. radiation chemistry of interstellar ices journal January 2019
Low temperature reaction dynamics for CH 3 OH + OH collisions on a new full dimensional potential energy surface journal January 2018
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
Formation of nitriles and imines in the atmosphere of Titan: combined crossed-beam and theoretical studies on the reaction dynamics of excited nitrogen atoms N(2D) with ethane journal January 2010
Hydrogenation of solid hydrogen cyanide HCN and methanimine CH 2 NH at low temperature journal October 2011
Is the reaction between formic acid and protonated aminomethanol a possible source of glycine precursors in the interstellar medium? journal July 2015
A rigorous detection of interstellar CH 3 NCO: An important missing species in astrochemical networks journal February 2016
Submillimeter spectra of 2-hydroxyacetonitrile (glycolonitrile; HOCH 2 CN) and its searches in GBT PRIMOS observations of Sgr B2(N) journal April 2017
Rotational spectrum of methoxyamine up to 480 GHz: a laboratory study and astronomical search journal December 2017
Prebiotic molecules formation through the gas-phase reaction between HNO and CH 2 CHOH 2 + journal July 2017
Millimeter wave spectra of ethyl isocyanate and searches for it in Orion KL and Sagittarius B2 journal August 2018
The UMIST database for astrochemistry 2006 journal April 2007
Formation of methyl formate and other organic species in the warm-up phase of hot molecular cores journal September 2006
Toward subchemical accuracy in computational thermochemistry: Focal point analysis of the heat of formation of NCO and [H,N,C,O] isomers journal June 2004
Collisional Deactivation of the Excited Singlet Oxygen Atoms and Their Insertion into the CH Bonds of Propane journal December 1964
Aminomethanol water elimination: Theoretical examination journal July 2005
Coupled-cluster methods including noniterative corrections for quadruple excitations journal August 2005
Sources of error in electronic structure calculations on small chemical systems journal February 2006
Approximate treatment of higher excitations in coupled-cluster theory. II. Extension to general single-determinant reference functions and improved approaches for the canonical Hartree–Fock case journal October 2008
Relativistic corrections to electrical first-order properties using direct perturbation theory journal October 2008
The diagonal correction to the Born–Oppenheimer approximation: Its effect on the singlet–triplet splitting of CH 2 and other molecular effects journal April 1986
The full CCSDT model for molecular electronic structure journal June 1987
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen journal January 1989
Coupled‐cluster method truncated at quadruples journal November 1991
The coupled‐cluster single, double, triple, and quadruple excitation method journal September 1992
Density‐functional thermochemistry. III. The role of exact exchange journal April 1993
The heat of formation of NCO journal September 1993
Basis-set convergence of correlated calculations on water journal June 1997
Dynamics of the reactions of O( 1 D) with CD 3 OH and CH 3 OD studied with time-resolved Fourier-transform IR spectroscopy journal October 2012
In pursuit of the ab initio limit for conformational energy prototypes journal June 1998
Combined crossed beam and theoretical studies of the C( 1 D) + CH 4 reaction journal January 2013
A search for the lowest-energy conformer of interstellar glycine journal November 1980
Detection of Interstellar Methylamine journal July 1974
Detection of Interstellar Methylamine by its 2_{02}->1_{10} A_{a^{-}} State Transition journal July 1974
Excitation of interstellar methylamine journal June 1975
The Photostability of Amino Acids in Space journal March 2001
Kinematics of the Sagittarius B2(N-LMH) Molecular Core journal September 2003
The Gas‐Phase Formation of Methyl Formate in Hot Molecular Cores journal August 2004
A Rigorous Attempt to Verify Interstellar Glycine journal February 2005
A Combined Experimental and Theoretical Study on the Formation of the Amino Acid Glycine (NH 2 CH 2 COOH) and Its Isomer (CH 3 NHCOOH) in Extraterrestrial Ices journal June 2005
Complex Chemistry in Star‐forming Regions: An Expanded Gas‐Grain Warm‐up Chemical Model journal July 2008
A SEARCH FOR HYDROXYLAMINE (NH 2 OH) TOWARD SELECT ASTRONOMICAL SOURCES journal April 2012
A Three-Phase Chemical Model of hot Cores: the Formation of Glycine journal February 2013
INSIGHTS INTO SURFACE HYDROGENATION IN THE INTERSTELLAR MEDIUM: OBSERVATIONS OF METHANIMINE AND METHYL AMINE IN Sgr B2(N) journal March 2013
A search for interstellar glycine journal January 1979
The molecular universe journal July 2013
A Search for biomolecules in Sagittarius B2 (LMH) with the Australia Telescope Compact Array journal January 2007
A search for propylene oxide and glycine in Sagittarius B2 (LMH) and Orion journal April 2007
Ribose and related sugars from ultraviolet irradiation of interstellar ice analogs journal April 2016
Discovery of the interstellar chiral molecule propylene oxide (CH3CHCH2O) journal June 2016
Chemical Simulations of Prebiotic Molecules: Interstellar Ethanimine Isomers journal June 2016
Methanol Formation via Oxygen Insertion Chemistry in Ices journal August 2017
Rotational and Infrared Spectroscopy of Ethanimine: A Route toward Its Astrophysical and Planetary Detection journal March 2018
A Search for Hydroxylamine (NH2OH) toward Select Astronomical Sources text January 2012
A three-phase chemical model of hot cores: the formation of glycine text January 2013
Discovery of the Interstellar Chiral Molecule Propylene Oxide (CH$_3$CHCH$_2$O) text January 2016
Methanol formation via oxygen insertion chemistry in ice text January 2017
A Search for Propylene Oxide and Glycine in Sagittarius B2 (LMH) and Orion text January 2007

Similar Records

The atmospheric importance of methylamine additions to Criegee intermediates
Journal Article · Wed Sep 23 20:00:00 EDT 2020 · Physical Chemistry Chemical Physics. PCCP · OSTI ID:1852657

Exploring the Tl 2H 2 potential energy surface: A comparative analysis with group 13 systems and experiment
Journal Article · Tue Jan 09 23:00:00 EST 2024 · Journal of Computational Chemistry · OSTI ID:2575901