Ab initio crystal orbital calculations on three-dimensional crystals of large bioorganic molecules and polymers

✍ Scribed by E. B. Starikov

• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 636 KB
• Volume: 57
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)57:5<851::aid-qua4>3.0.co;2-x

✦ Synopsis

Ab initio crystal orbital calculations on three-dimensional crystals of tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ), diprotonated deoxycytidine-5'-monophosphate monohydrate (5'-dCMP*2H*l Water), 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*lH*lNa*GWater), disodium deoxycytidine-5'-monophosphate heptahydrate (5'-dCMP*2Na*Water), 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.