Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies.
Saved in:
| Title: | Crystallographic (X-rays), Spectroscopic (FT-IR, FT-Raman, NMR), electronic (NBO, FMOs) and NLO analyses for Zidovudine (ZDV); correlated experimental and theoretical studies. |
|---|---|
| Authors: | El-Mansy, M. A. M.1,2 (AUTHOR), Thanmayalaxmi, D.3 (AUTHOR), Suvitha, A.3 (AUTHOR), Trilaksana, Herri4 (AUTHOR) herri-t@fst.unair.ac.id |
| Source: | Optical & Quantum Electronics. Jun2023, Vol. 55 Issue 6, p1-24. 24p. |
| Subjects: | Azidothymidine, X-ray diffraction, X-rays, Thermal conductivity |
| Abstract: | For ZDV crystal, a comparative theoretical & experimental XRD, FT(IR&Raman), (1H&13C) NMR analyses are briefly discussed. All computations performed by famed B3LYP@6-311G++(d,p) level via Gaussian (G09W) interface. The observed and estimated data exhibit great agreement, demonstrating the precision of the calculations level. Also, NBO manifests that highest σ → σ ∗ and π → π ∗ conjugations are specified via C 3 - C 4 → C 1 - O 29 with 21.53 , 136.03 KJ / mol , respectively. Subsequently, the mid σ → σ ∗ and π → π ∗ conjugations are attributed to C 8 - N 26 → N 27 - N 28 and N 27 - N 28 → N 27 - N 28 with 9 , 4 KJ / mol , respectively. In addition, ZDV has HOMO–LUMO offset (5.5 eV), which is the same as diamond band offset, and TDM (3.55 Debye). Obviously, ZDV may have refractivity & thermal conductivity as diamond but much softer. Finally, ZDV NLO response is magnificent β ZDV ∼ 3060 β Urea that made ZDV an exceptional nominee for forthcoming NLO period. [ABSTRACT FROM AUTHOR] |
| Copyright of Optical & Quantum Electronics is the property of Springer Nature and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) | |
| Database: | Engineering Source |
|
Full text is not displayed to guests.
Login for full access.
|
|
| Abstract: | For ZDV crystal, a comparative theoretical & experimental XRD, FT(IR&Raman), (1H&13C) NMR analyses are briefly discussed. All computations performed by famed B3LYP@6-311G++(d,p) level via Gaussian (G09W) interface. The observed and estimated data exhibit great agreement, demonstrating the precision of the calculations level. Also, NBO manifests that highest σ → σ ∗ and π → π ∗ conjugations are specified via C 3 - C 4 → C 1 - O 29 with 21.53 , 136.03 KJ / mol , respectively. Subsequently, the mid σ → σ ∗ and π → π ∗ conjugations are attributed to C 8 - N 26 → N 27 - N 28 and N 27 - N 28 → N 27 - N 28 with 9 , 4 KJ / mol , respectively. In addition, ZDV has HOMO–LUMO offset (5.5 eV), which is the same as diamond band offset, and TDM (3.55 Debye). Obviously, ZDV may have refractivity & thermal conductivity as diamond but much softer. Finally, ZDV NLO response is magnificent β ZDV ∼ 3060 β Urea that made ZDV an exceptional nominee for forthcoming NLO period. [ABSTRACT FROM AUTHOR] |
|---|---|
| ISSN: | 03068919 |
| DOI: | 10.1007/s11082-023-04728-6 |
