Effects of chlorination and deoxiribose substitution on electron density distribution in indazole molecule studied by Cl-35 NQR spectroscopy and ab initio calculations

Authors
Latosinska, JN Kasprzak, J Kazimierczuk, Z
Citation
Jn. Latosinska et al., Effects of chlorination and deoxiribose substitution on electron density distribution in indazole molecule studied by Cl-35 NQR spectroscopy and ab initio calculations, J MOL ST-TH, 530(1-2), 2000, pp. 217-222
Citations number
7
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
530
Issue
1-2
Year of publication
2000
Pages
217 - 222
Database
ISI
SICI code
0166-1280(20000918)530:1-2<217:EOCADS>2.0.ZU;2-9
Abstract
NQR frequencies were determined on Cl-35 isotope for a few chloroindazoles and two chloroindazole nucleosides, at the liquid nitrogen temperature. The influence of site of substitution and kind of substituent on the resonance frequency was analysed. The electron density distribution and electrostati c potential in the molecules were calculated by the B3LYP/6-31G* method and the results were correlated with experimental data. The mean reactivity of chlorine was estimated. (C) 2000 Elsevier Science B.V. All rights reserved .