Three‐dimensional Hartree–Fock crystal‐orbital calculation on crystalline diprotonated deoxycytidine‐5′‐monophosphate monohydrate: Toward rationalizing nucleic acid semiconductivity

1995

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mA6 Inifio crystal orbital calculations on three-dimensional crystals/crystallohydrates of a number of diprotonated mononucleotides have been performed using the CRYSTAL92 routine package. The present results help to gain a deeper insight into the physical mechanisms of nucleic acid semiconductivity, as well as into the essence of intermolecular interactions and solvent effects in solid-state samples of nucleic acids. 0 1995 John Wiley B Sons, Inc.

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Three-dimensional crystal orbital calculations on mononucleotide crystallohydrates. II. Diprotonated mononucleotides

1995

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“…The above reasoning indicates that requirement (b) is also not sufficient. In the 5'-dCMPY2H*1Water, the only water molecule should play the role of an electron acceptor impurity due to the significant charge transfer to it from 5'-dCMP phosphate residue [3]. In the dianionic mononucleotide crystallohydrates studied here, there is also a number of water molecules strongly bound to mononucleotides and thus accepting charge density from phosphate residues; cf.…”

Section: H2mentioning

confidence: 98%

“…The article [ 31 calculated the 5'-dCMP*2H'lWater crystallohydrate to be a quasi-one-dimensional semiconductor with an indirect fundamental gap of 1.66 eV. The possible physical sources of such a result were summarized in [3] as follows: water molecules (monoanion).…”

Section: H2mentioning

confidence: 99%

“…In such a way, the crystals of tetrathiafulvalene-tetracyanoquinodimethane (TTF-TCNQ) [2], diprotonated deoxycytidine-5'-monophosphate monohydrate (5'-dCMP*2H*1-Water) [3], and cis-polyacetylene [41 have been successfully studied. The calculations in question are capable of satisfactorily reproducing the wellknown quasi-one-dimensional metal properties of TTF-TCNQ [ 21, the quasi-one-dimensional semiconductivity in undoped cis-polyacetylene [ 41.…”

Section: Introductionmentioning

confidence: 99%

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Three-dimensional crystal orbital calculations on mononucleotide crystallohydrates. I. Sodium mononucleotide crystallohydrates

1996

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rnCrystal-orbital calculations on the three-dimensional disodium deoxyguanosine-5'-monophosphate tetrahydrate, disodium uridine-3'-monophosphate tetrahydrate, monosodium monoprotonated deoxyadenosine-5' monophosphate hexahydrate, and disodium deoxycytidine-5'-monophosphate heptahydrate crystallohydrates were carried out in a Hartree-Fock all-valence-electron approximation using the CRYSTAL92 routine package. The first, the second, and the last compounds were found to be insulators, whereas the third one should be considered a two-dimensional semiconductor. The structural basis for these findings is discussed, with special reference to the semiconductivity and intermolecular interactions in solid-state samples of polymeric nucleic acids.

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

1996

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. © 1996 John Wiley & Sons, Inc.