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Topological electron density analysis of phosphines, phosphaalkenes and phosphaalkynes
Author(s) -
Bachrach Steven M.
Publication year - 1989
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540100314
Subject(s) - chemistry , atomic orbital , triple bond , electron density , bond order , electron localization function , computational chemistry , topology (electrical circuits) , electron , bond length , double bond , crystallography , crystal structure , physics , organic chemistry , quantum mechanics , mathematics , combinatorics
A general survey of the topological properties of various phospines, phosphaalkenes, and phosphaalkynes is presented. Fifteen compounds containing carbon‐phosphorus single, aromatic, double, and triple bonds were optimized at the Hartree‐Fock‐self‐consistent field (HF‐SCF) level using the 3‐21G, 3‐21G(*) and 6‐31G* basis sets. Inclusion of d ‐orbitals was necessary to obtain reasonable structures. The electron densities of these compounds were analyzed using the topological method of Bader, revealing a number of trends. The value of the electron density at the PC bond critical point correlates strongly with the bond distance and bond order. Integrated electron populations correlate with coordination number. The integrated charge indicates a strongly polarized CP bond in all compounds. Comparisons with five CN compounds are made.