Published April 1989
| Version v1
Journal article
Electronic structure of OP(NCS)3, BCl3xOP(NCS)3, and BCl3xOPCl3
- 1. Kievskij Gosudarstvennyj Univ., Kiev (Ukrainian SSR)
Description
Calculation of geometry and electronic structure of OP(NCS)3, BCl3xOP(NCS)3, BCl3xOPCl3 and related molecules using MNDO SCF MO LCAO methods is carried out. It is shown that during complexing part of electron density transfers from ligand to BCl3 molecule. Effective negative charge of 0.565e transfers from OP(NCS)3 molecule to BCl3 and from three NCS groups - 0.592e. Atoms or groups combining with phosphorus make the main contribution to donor ability of ligands. Chemical bond characteristics, effective charges of atoms are presented. Formation enthalpy of BCl3xOP(NCS)3 is -163.55 kJ/mol
Additional details
Additional titles
- Original title (Russian)
- Электронное строение OP(NCS)
Publishing Information
- Journal Title
- Ukrainskij Khimicheskij Zhurnal
- Journal Volume
- 55
- Journal Issue
- 4
- Series
- Ukr. Khim. Zh.
- Journal Page Range
- 351-354
- ISSN
- 0041-6045
- CODEN
- UKZHA
INIS
- Country of Publication
- Ukraine
- Country of Input or Organization
- USSR
- INIS RN
- 20074862
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- BOND ANGLE; BOND LENGTHS; BORON COMPLEXES; CHEMICAL BONDS; CHEMICAL COMPOSITION; CHLORIDES; EFFECTIVE CHARGE; ELECTRON DENSITY; ELECTRONIC STRUCTURE; FORMATION HEAT; LCAO METHOD; MOLECULAR STRUCTURE; OXYCHLORIDES; PHOSPHORUS COMPOUNDS; THIOCYANATES
- Descriptors DEC
- ANTITHYROID DRUGS; CARBONIC ACID DERIVATIVES; CHLORINE COMPOUNDS; COMPLEXES; DRUGS; ENTHALPY; HALIDES; HALOGEN COMPOUNDS; ORGANIC COMPOUNDS; ORGANIC SULFUR COMPOUNDS; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; REACTION HEAT; THERMODYNAMIC PROPERTIES