AHMED YOUSIF GHAZAL -

Gender	MALE
Place of Work	Technical Engineering College/ Mosul
Department	Department of Medical Instrumentation Techniques Engineering
Position	Chemical, Biological and Radiological Safety and Security Unit
Qualification	Ph.D.
Speciality	Physical chemistry
Email	Ahmed_ghazal@ntu.edu.iq
Phone	07703336368
Address	MUTHANAH district, Nineveh, Mosul, Iraq

Skills

Language Skills (English) (80%)

Language Skills (Arabic) native (100%)

Digital Skills :(Digital Communication (Email, Teams, Zoom) (100%)

Analytical & Research Skills: Critical Thinking Data Interpretation Problem Solving Experimental Design Technical Writing / Report Writing (90%)

Language Skills (Chinese) (60%)

Publications

Theoretical studies on molecular conformers and infrared spectra of Triethylamine

Jan 21, 2022

Journal Acta Physica Sinica

publisher Publisher: Elsevier

DOI DOI:10.7498/aps.71.20220123

Based on the method of density functional theory B3LYP with 6-311++G(d, p) basis set, the potential energy surface of conformational isomerization along the two-dimensional coordinates formed by the dihedral angles ?1(C9N1C2C5) and ?2(C16N1C9C12) within the range -180°~180° were scanned. And 12 ground state conformers of triethylamine were identified. Furthermore, with second-order Moller-Plesset perturbation theory MP2 on the same basis set level, the structures of six lower-energy conformers were optimized and their energies were estimated. The results showed that G1 and G1' with C3 symmetry are the most stable conformers and G4 and G4' with new methyl orientations are identified. In addition, some vibrational modes in the infrared spectra of G1~G4 were assigned and discussed. The infrared spectra of G1~G4 showed that the intensity is weak in the range of 0~1600 cm-1, while the intensity is strong in the range of 2800~3300 cm-1. The characteristic vibration modes such as umbrella vibration and CH stretching vibration were assigned. The average shift of the corresponding infrared peaks on different conformations is estimated to be less than 20 cm-1.

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