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Strength and Directionality of the S⋅⋅⋅S Intermolecular Interactions Present in TTF‐Based Molecular Crystals. A Combined Statistical and Ab Initio Study
Author(s) -
Rovira Carme,
Novoa Juan J.
Publication year - 1999
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/(sici)1521-3765(19991203)5:12<3689::aid-chem3689>3.0.co;2-h
Subject(s) - ab initio , intermolecular force , anisotropy , directionality , dimer , computational chemistry , materials science , ab initio quantum chemistry methods , charge (physics) , chemical physics , molecule , molecular physics , chemistry , physics , quantum mechanics , organic chemistry , biology , genetics
The tuning of strength and anisotropy of S⋅⋅⋅S interactions in the molecular crystals of the TTF family can be achieved by changing the subsituent attached to the S atoms. This result comes from investigations that combine the results of a statistical analysis of the known TTF‐based molecular crystals (neutral and charge transfer) and MP2 ab initio computations. The interaction for the model dimer shown was found to have an energy of −1.5 kcal mol −1 .