Abstract Raman (3700–50 cm− 1) and infrared (IR)(4000–230 cm− 1) spectra of 2‐hydroxy‐
5‐nitropyridine (HNP; C5H4N2O3) have been recorded in the solid phase in addition to 1H …

(4-Chlorophenyl)-3H-pyrazol-3-one (CPP) has been synthesized by the reaction of 2-
(piperidin-1-yl) acetamide, p-chlorobenzaldehyde and hydrazine hydrate. Structural …

Infrared spectrum of the compound, pentyl-4-benzoyl-1-[2, 4-dinitrophenyl]-5-phenyl-1H-
pyrazole-3-carboxylate (PBDPPC) has been measured. Conformational search through …

In the present study, a comparative Raman vibrational analysis of alpha-cyano-4-
hydroxycinnamic acid (4CHCA) and its derivative, alpha-cyano-3-hydroxycinnamic acid …

The five-membered heterocycle pyrazole has two nitrogen atoms next to each other. Natural
items and pharmaceuticals using pyrazole as the nucleus have demonstrated a wide range …

The wave functions for calculating 13C nuclear magnetic chemical shifts of 22 groups of
organic compounds (64 molecules) in chloroform solution have been optimally selected …

The Raman (50–3500 cm− 1) and infrared (200–3500 cm− 1) spectra of (2Z, 4Z)-Hexa-2, 4-
dienedinitrile (C6H4N2; cis, cis-HDDN) have been recorded. Initially, three conformers were …

Abstract The molecular structure of 1, 3-dimethyluracil (C 6 H 8 N 2 O 2; 1, 3-DMU) is studied
theoretically and experimentally using Gaussian 98 calculations and different spectroscopic …

The regioselectivity for cyclization reaction of 2-imino-2H-chromene-3-carboxamide with
triethyl phosphonoacetate was investigated by means of quantum mechanical calculation …

Geometry optimization has been carried out to find the most stable conformational isomer by
Hartree-fock method using 6-311G* basis set. Optimized and X-Ray structure was compared …