Conformational, spectroscopic, optical, physicochemical and molecular docking study of 4-methoxy-benzaldehyde oxime and 4-hydroxy-3-methoxy-benzaldehyde oxime

Kaya, Yunus; Kucuk, Ilhan; Kaya, Aslı

doi:10.1080/00319104.2018.1550775

Cited by 4 publications

(1 citation statement)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The average C-H bond length of CH 3 groups calculated using the cam-B3LYP/6-311++G (d, p) method is 1.0936, while the average C-H bond length of CH 3 groups measured in the experiment is 0.91. These bond lengths were deviated by 0.1836Å due to over estimation of bond lengths containing sulphur atoms (15) . The average C-C bond length is nearly 1. .…”

Section: Optimized Geometry and Topological Analysismentioning

confidence: 99%

Spectroscopic, Vibrational and Topology Analysis of (2R, 3R) - Butanediol bis (Methanesulfonate)

Babila¹,

Ashlin²,

Sheela³

2022

IJST

View full text Add to dashboard Cite

Objectives: To find the (2R, 3R)-Butanediol bis (methanesulfonate) (BBM) to be the most bioactive through DFT calculations and multi-spectroscopic investigations. Methods: BBM molecule was characterized by multi-spectroscopic investigations (FT-IR, FT-Raman, UV-Vis) and quantum chemical computations employing density functional theory with wB97XD and cam-B3LYP basis functional. Findings: The assignments of vibrational spectral features were made with the help of Gar2ped, which incorporates the Scaled Quantum Mechanical Force Field (SQMFF) methodology. The absolute energy gap between the frontier molecular orbitals (HOMO and LUMO) at room temperature and reactivity descriptors confirm that the molecule BBM is chemically active, to realize the charge transfer within the molecule and shows the best bioactive molecule. Moreover, the weak intramolecular interaction and evaluate the intermolecular interaction (hydrogen bonds) were revealed from quantum topological atoms in molecules and reduced density gradient plots. Novelty: BBM molecule was found to very good bioactive molecules, given the results of vibrational, topological, quantum computational methods and RDG analysis.

show abstract

Section: Optimized Geometry and Topological Analysismentioning

confidence: 99%