4 HYDROXY 2H 1 2 BENZOTHIAZINE 3 CARBOHYDRAZIDE1 1 DIOXIDE OXALOHYDRAZIDE 1 1 X RAY STRUCTURE AND DFT CALCULATIONS
Yazarlar (6)
M. N. Arshad
Faculty of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty of Sciences, King Abdulaziz University, Suudi Arabistan
Prof. Dr. Onur ŞAHİN Sinop Üniversitesi, Türkiye
M. Zia-Ur-Rehman
Pcsır, Pakistan
Pcsır, Pakistan
I. U. Khan
Government College University Lahore, Pakistan
Government College University Lahore, Pakistan
A. M. Asiri
Faculty of Sciences, King Abdulaziz University, Suudi Arabistan
Faculty of Sciences, King Abdulaziz University, Suudi Arabistan
H. M. Rafique
University of The Punjab, Pakistan
University of The Punjab, Pakistan
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Structural Chemistry (Q4) | ||
| Dergi ISSN | 0022-4766 Dergi Bilgileri (2013) | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2013 |
| Cilt / Sayı / Sayfa | 54 / 2 / 437–442 | DOI | 10.1134/S0022476613020224 |
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| The title compound, 4-hydroxy-2H-1,2-benzothiazine-3-carbohydrazide 1,1-dioxide-oxalohydrazide (1:1), is determined using X-ray diffraction techniques and the molecular structure is also optimized at the B3LYP/6-31G(d,p) level using density functional theory (DFT). The asymmetric unit consists of four independent molecules. The oxalohydrazide molecules have the centre of symmetry at the mid-point of the central C-C bond. Each thiazine ring adopts a half-chair conformation. Intermolecular C-H...O, N-H...O and N-H...N hydrogen bonds produce R22 (10), R22 (13), R33 (12) and R33 (15) rings, which lead to one-dimensional polymeric chains. An extensive three-dimensional supramolecular network of N-H...N, N-H...O, C-H...O and O-H...O hydrogen bonds is responsible for crystal structure stabilization. |
| Anahtar Kelimeler |
| benzothiazine | DFT | molecular electrostatic potential | Mulliken atomic charge | oxalohydrazide | X-ray diffraction analysis |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 37 |
| Scopus | 38 |
| Google Scholar | 43 |