Gaussian software potential energy surface

FT-IR, FT-Raman and FT-NMR spectra of 4-phenylimidazole molecule using theoretical and experimental methods has been reported earlier. Several distinct phenylimidazoles are therapeutically useful antifungal agents against either superficial or systemic infections. H2 receptor antagonists, cardio tropic agents, and several types of artificial enzymes. The phenylimidazole molecular fragment plays a primary role in the functional architecture of biologically active molecules such as novel histamine Imidazole and its derivatives are widely used as intermediates in synthesis of organic target compounds including pharmaceuticals, agrochemi-cals, dyes, photographic chemicals, corrosion inhibitors, epoxy curing agents, adhesives and plastic modifiers. They have antibacterial, antifungal, antiprotozoal, and anthelm-intic activity. Some im-idazole compounds inhibit the biosynthesis of ergo sterol, required in cell membrane in fungal. Im-idazole and its derivatives are widely used as intermediates in synthesis of organic target compounds including pharmaceuticals, agrochemicals, dyes, photographic chemicals, corrosion inhibitors, epoxy curing agents, adhesives, and plastic modifiers. The one is slightly acidic, while the other is basic. Im-idazole ring is found in histidine (an essential amino acid) and histamine, the decarboxylated compound from histamine. Imidazoles are poorly soluble in water generally, but are dissolved in organic solvents, such as chloroform, propylene, glycol, and polyethoxylated castor oil. The simplest member of the imida-zole family is imidazole itself, colorless to pale yellow crystalline solid with a weak amine like odor soluble in water and alcohol, melts at 89вЊ, boils at 256вЊ. Imidazole is a heterocyclic compound of five-membered diunsaturated ring structure composed of three carbon atoms and two nitrogen atoms at nonad-jacent positions. This is especially true for nitrogen-containing five-membered ring, such as imidazoles, which are core components of a large number of substances that possess a wide range of interesting biological activities. The development of new methods for the synthesis of azaheterocycles is of particular interest in organic chemistry since they occur in a wide variety of natural products. Selected experimental bands were assigned and characterized based on the scaled theoretical wave numbers by their total energy distribution (TED). For the title molecule, only one tautomeric form was found most stable structure by using B3LYP level with the 6-311G++(d, p) as basis set.

The tautomeric, structural and spectroscopic analysis of the title molecule was made by using density functional harmonic calculations. The FT-IR, FT-Raman, and FT-NMR spectra of 4-Methyl-2-phenylimidazole (4M2PI) molecule was recorded and analyzed. GulluogluДepartment of Physics, Ahi Evran Univ., Kirsehir 40040, Turkey Received March 29, 2012

THEORETICAL INVESTIGATIONS ON THE MOLECULAR STRUCTURE AND VIBRATIONAL SPECTRAL ANALYSIS OF 4-METHYL 2-PHENYLIMIDAZOLE

Gaussian software potential energy surface