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Quantum-mechanical study of the hypochromic effect in polynucleotides. Intra- and interstrand interaction contributions

✍ Scribed by V. I. Danilov; S. N. Volkov

Publisher
Wiley (John Wiley & Sons)
Year
1975
Tongue
English
Weight
493 KB
Volume
14
Category
Article
ISSN
0006-3525

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✦ Synopsis

Abstract

The first uv absorption band hypochromism of poly(dA) · poly(dT), poly(dG) · poly(dC), poly(dA), poly(dT), poly(dG), and poly(dC) is calculated with the help of perturbation theory on the basis of monomer characteristics computed by the Pariser‐Parr‐Pople method taking into account all singly excited configurations. The theoretical results obtained are in good agreement with experimental values of hypochromism. The origin of the hypochromic effect in the double‐stranded polynucleotides is investigated. It is shown that intrastrand interactions between the bases make the main contribution to hypochromism (60–76%), while the contribution of the Watson–Crick‐pair formation is small (2–12%). The essential part of hypochromism (22–28%) is due to the interstrand interactions between the bases that are not coupled by hydrogen bonds. The discussion of the experimental data shows that the present theoretical investigation could serve as a basis for the correct treatment of experimental data.

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✍ György G. Ferenczy; János G. Ángyán 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 180 KB 👁 2 views

## Abstract Stabilization energies of crystals of polar molecules were calculated with the recently developed NDDO‐SCMP method that determines the wave function of a subunit embedded in the symmetrical environment constituted by the copies of the subunit. The total stabilization energies were decom