Synthesis spectral analysis X ray crystal structures and evaluation of chemical reactivity of five new benzoindazole derivatives through experimental and theoretical studies
Yazarlar (6)
Layla A. Taib
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Hassan M. Faidallah
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Prof. Dr. Zarife Sibel ŞAHİN Sinop Üniversitesi, Türkiye
Abdullah M. Asiri
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
Muhammad Nadeem Arshad
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty Of Sciences, King Abdulaziz University, Suudi Arabistan
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Molecular Structure (Q3) | ||
| Dergi ISSN | 0022-2860 Dergi Bilgileri (2014) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 11-2014 |
| Cilt / Sayı / Sayfa | 1076 / 1 / 272–279 | DOI | 10.1016/j.molstruc.2014.07.033 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0022286014007546 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
|
||
| 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, 1H NMR, 13C 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. |
| Anahtar Kelimeler |
| Chemical reactivity | DFT | Molecular electrostatic potential | X-ray Benzoindazole |
Science Direct
Synthesis spectral analysis X ray crystal structures and evaluation of chemical reactivity of five new benzoindazole derivatives through experimental and theoretical studies
| Atıf Sayıları | |
| Web of Science | 16 |
| Scopus | 16 |
| Google Scholar | 20 |