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Effect of protonation on electronic structure of guanosine and 5′-guanosine monophosphate and on glycosidic (CN) bond rotations

✍ Scribed by Frank Jordan

Publisher
Wiley (John Wiley & Sons)
Year
1974
Tongue
English
Weight
773 KB
Volume
13
Category
Article
ISSN
0006-3525

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✦ Synopsis

Abstract

Semiempirical molecular orbital studies were performed on 5′‐guanosine monophosphate in its various states of base and phosphate ionization (employing the extended Hückel method) and on guanosine protonated on N‐3 and on N‐7 (employing CNDO/2). Semiempirical potential energy calculations (Lennard–Jones and Coulombic) failed to pinpoint the reasons for the recent experimental suggestion that guanine protonation increases the syn population in 2′‐ and 3′‐guanosine monophosphates. Changes in electron densities upon base protonation are much in evidence and are a very sensitive function of the site of base protonation assumed. It is suggested that the CNDO/2‐type calculations when combined with ^13^C and ^15^N pH‐dependent chemical shifts can lead to assignment of the site of protonation in the DNA bases.

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