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Molecular mechanics (MM4) force field development for phosphine and its alkyl derivatives
Author(s) -
Todebush Patricia Metthe,
Liang Guyan,
Bowen J. Phillip
Publication year - 2002
Publication title -
chirality
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.43
H-Index - 77
eISSN - 1520-636X
pISSN - 0899-0042
DOI - 10.1002/chir.10066
Subject(s) - chemistry , force field (fiction) , root mean square , ab initio , moment of inertia , computational chemistry , phosphine , alkyl , organic chemistry , classical mechanics , physics , artificial intelligence , computer science , electrical engineering , engineering , catalysis
Based on the experimental structures and vibrational spectra of eight alkylphosphines, as well as ten ab initio calculated (MP2/6−31+g*) structures and five potential energy profiles, the MM4 force field has been extended to include this important functional group. The results are comparable to experimental values for phosphorus‐containing compounds. The addition of various cross‐terms significantly improved the MM4 calculated structures relative to its predecessor, MM3. The overall root mean square error in moments of inertia have been reduced from 1.65% in MM3 to 0.26% in MM4. MM4 was also successful in reducing the previously impressive root mean square error in vibrational frequencies from 35 cm −1 to 31 cm −1 for the eight compounds studied. Chirality 14:220–231, 2002. © 2002 Wiley‐Liss, Inc.