Synthesis, spectral analysis, X-ray crystal structures and evaluation of chemical reactivity of five new benzoindazole derivatives through experimental and theoretical studies
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Tarih
2014
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The main purpose of this study was synthesis, X-ray, DFT and spectroscopic investigations of the title compounds (I-V). Five new compounds were synthesized and the detailed experimental results are reported. The crystal and molecular structures of the title compounds have been determined by IR, H-1 NMR, C-13 NMR and single-crystal X-ray diffraction. Molecular geometries from X-ray experiment of I-V in the ground state have been compared using the Density Functional Theory (DFT) with B3LYP/6-31G(d,p) basis set. In addition, the molecular electrostatic potential maps and frontier molecular orbitals were performed at B3LYP/6-31G(d,p) level of theory. DFT global chemical reactivity descriptors (chemical hardness, total energy, electronic chemical potential and electrophilicity) are calculated for the title molecules and used to predict their relative stability and reactivity. (C) 2014 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
X-ray, Benzoindazole, DFT, Molecular electrostatic potential, Chemical reactivity
Kaynak
Journal of Molecular Structure
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
1076
