Molecular structure and conformation of the bisdimethylamide of 2-methyl-1,3-butadienethionophosphonic acid
An x-ray diffraction investigation of C/sub 9/H/sub 19/N/sub 2/PS has been carried out (lambda Mo, R = 0.039 from 2656 reflections). The crystals are triclinic: a = 6.567, b = 7.169, c = 14.020 A, ..cap alpha.. = 85.73, ..beta.. = 80.88, ..gamma.. = 68.51/sup 0/, Z = 2, space group P anti 1. The molecule includes a planar six-atom fragment (five atoms of the isoprene residue and the P atom), from which the N(1), N(2), and S atoms deviate by 1.356, 0.426, and -1.609 A. The lengths of the R-N bonds at the planar trigonal N atom are appreciably smaller than those at the pyramidal N atom (1.644 and 1.681(2) A). The variation of the conformational energy of the molecule as a function of rotation around the C-C bond in the isoprene residue has been analyzed with the aid of the CNDO/2 and INDO methods.
- Research Organization:
- A.N. Nesmeyanov Institute of Heteroorganic Compounds, Moscow, USSR
- OSTI ID:
- 6042666
- Journal Information:
- Theor. Exp. Chem. (Engl. Transl.); (United States), Journal Name: Theor. Exp. Chem. (Engl. Transl.); (United States) Vol. 21:5; ISSN TEXCA
- Country of Publication:
- United States
- Language:
- English
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ATOMIC MODELS
BINDING ENERGY
BOND ANGLE
BOND LENGTHS
COHERENT SCATTERING
COMPUTERIZED SIMULATION
CONFIGURATION INTERACTION
CONFORMATIONAL CHANGES
CRYSTAL LATTICES
CRYSTAL STRUCTURE
DIENES
DIFFRACTION
DIMENSIONS
ELECTRONIC STRUCTURE
ENERGY
ESTERS
HYDROCARBONS
LATTICE PARAMETERS
LENGTH
MATHEMATICAL MODELS
MECHANICS
MOLECULAR MODELS
MOLECULAR STRUCTURE
ORGANIC COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
PHOSPHONIC ACID ESTERS
POLYENES
QUANTUM MECHANICS
SCATTERING
SIMULATION
SPACE GROUPS
TRICLINIC LATTICES
VAN DER WAALS FORCES
X-RAY DIFFRACTION