QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES

Fatma GENÇ; Fatma KANDEMİRLİ

Article Details

QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES

Authors:

Fatma GENÇ | Fatma KANDEMİRLİ

Publisher:

Amasya University

Main Topics:

Applied physics

Journal:

Journal of Amasya University the Institute of Sciences and Technology 2020 Vol.1 Issue 2, pp.127-141

Document Type:

Article

Publication Date:

12/2020

Document Language:

English

Document ID (Org No.):

2000489446

Frequency:

Bi-Annual

pISSN:

2717-8900

Abstract:

 

HOMO-LUMO energies, hardness, Mulliken, electronic and zero-point energy, Mulliken charges of benzene, fluorobenzene, chlorobenzene, bromobenzene, nitrobenzene, cyanobenzene, trifluoromethyl benzene, ethenylbenzene, di, tri, tetra and penta fluorobenzene molecules in gas phase and water phase for neutral and anionic form were calculated with B3lyp/6-31G(d,p) level by using G03 program and also hybridization of these molecules were studied. The Sum of electronic and zero-point energies found from the calculations performed in the gas phase is lower than made in the water phase.

Article Details

QUANTUM CHEMICAL CALCULATIONS OF SOME BENZENE DERIVATIVES

Authors: Fatma GENÇ | Fatma KANDEMİRLİ

Publisher: Amasya University

Main Topics: Applied physics

Journal: Journal of Amasya University the Institute of Sciences and Technology 2020 Vol.1 Issue 2, pp.127-141

Document Type: Article

Publication Date: 12/2020

Document Language: English

Document ID (Org No.): 2000489446

Frequency: Bi-Annual

pISSN: 2717-8900

Issues

Authors:

Fatma GENÇ | Fatma KANDEMİRLİ

Publisher:

Amasya University

Main Topics:

Applied physics

Journal:

Journal of Amasya University the Institute of Sciences and Technology 2020 Vol.1 Issue 2, pp.127-141

Document Type:

Article

Publication Date:

12/2020

Document Language:

English

Document ID (Org No.):

2000489446

Frequency:

Bi-Annual

pISSN:

2717-8900