Molecular Structure, FT-IR Spectra, MEP and HOMO-LUMO Investigation of 2-(4-Fluorophenyl)-5-phenyl-1, 3,4-oxadiazole Using DFT Theory Calculations
1. Molecular Structure, FT-IR Spectra, MEP and HOMO-LUMO Investigation of 2-(4-Fluorophenyl)-5-phenyl-1, 3,4-oxadiazole Using DFT Theory Calculations

Sunil Laxman Dhonnar; Nutan Vitthal Sadgir; Vishnu Ashok Adole; Bapu Sonu Jagdale

Volume 4, Issue 3 , May and June 2021, , Pages 220-230

http://dx.doi.org/10.22034/ajca.2021.283003.1254

Abstract
  In the present work, synthesis and DFT study of 2-(4-fluorophenyl)-5-phenyl-1,3,4-oxadiazole is reported. The 6-311++G (d,p) basis set was used to optimize the molecular structure of ...  Read More
Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies
2. Nalidixic Acid Adsorption on the Surface of Boron Nitride Nanocluster (B12N12): DFT Studies

Mohammad Reza Jalali Sarvestani; Zohreh Doroudi

Volume 3, Special Issue , Summer 2020, , Pages 740-749

http://dx.doi.org/10.22034/ajca.2020.107642

Abstract
  In this research study, the detection and removal of nalidixic acid by boron nitride nanocluster (B12N12) were investigated using the DFT, infra-red (IR), natural bond orbital (NBO) ...  Read More
DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone
3. DFT calculations of the neighboring groups effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone

Zahra Javanshir; Saeed Jameh-Bozorghi; Parasto Peyki

Volume 1, Issue 2 , Autumn 2018, , Pages 117-126

http://dx.doi.org/10.29088/sami/AJCA.2018.1.117126

Abstract
  In this research DFT calculations were used to investigate the neighboring effects on cheletropic reaction of 2,5-Dihydrothiophene sulfone(1). Structural properties and stereoelectronic ...  Read More