AB INITIO CRYSTAL ORBITAL CALCULATIONS ON THREE-DIMENSIONAL CRYSTALS OF LARGE BIOORGANIC MOLECULES AND POLYMERS

摘要

Ab initio crystal orbital calculations on three-dimensional crystals of tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ), diprotonated deoxycytidine-5'-monophosphate monohydrate (5'-dCMP*2H*1Water), disodium deoxyguanosine-5'-monophosphate tetrahydrate (5'-dGMP*2Na*4Water), disodium uridine-3'-monophosphate tetrahydrate (3'-UMP*2Na*4Water), monosodium monoprotonated deoxyadenosine-5'-monophosphate hexahydrate (5'-dAMP*1H*1Na*6Water), disodium deoxycytidine-5'-monophosphate heptahydrate (5'-dCMP*2Na*7Water), cis-polyacetylene (cis-PA), and polythiophene (PTP) were carried out using the CRYSTAL92 routine package. A suitable basis set has been found that enables one to carry out the above calculations at the STO-3G level of accuracy using SILICON GRAPHICS workstations. However, to obtain reasonable results for three-dimensional crystals of polymers, one has to use much more extended basis sets. (C) 1996 John Wiley & Sons, Inc. [References: 37]