A theoretical study of substituted formamide and formamidic acid tautomerism

Other Title(s)

دراسة نظرية لنظام الفورمامايد و حمض الفرمامايد المعوض

Dissertant

al-Nawayisah, Maysun Ali

Thesis advisor

Khalil, Salim Muhammad

Comitee Members

al-Umari, Hamzah
al-Allaf, Talal
Qutaytat, Muhammad Ibrahim

University

Mutah University

Faculty

Faculty of Science

Department

Department of Chemistry

University Country

Jordan

Degree

Master

Degree Date

2005

English Abstract

MINDO-Forces method was used to calculate the optimized geometries, heats of formation, electron densities, frontier orbitals energies (HOMO-LUMO) and dipole moments of formamide, formamide acid and X-substituted formamide and form amidic acid (X = F, OH, NH2, CH3, CN, CF3,N02,and CHO).

Also MNDO method was used to calculate thermodynamic functions (AG and AS).

It was found that formamide is more stable than formamide acid by 11.035 kcal / mol, which in agreement the previous theoretical calculations. The substituents F, OH, CH3, NH2 and CN behave as an electron releasing groups, while CF3, N02, and CHO act as an electron withdrawing groups.

Thermodynamic calculations of the entropy and Gibbs free energy show that all substituents decrease the stability of formamide.

This is confirmed by the isoseismic reactions, electron densities and the frontier orbital energy (HOMO-LUMO).

Main Subjects

Chemistry

No. of Pages

32

Table of Contents

• APA
• MLA
• AMA

Language

English

Data Type

Arab Theses

Record ID

BIM-310418