المنشورات و المؤلفات
Syntheses and crystal structures of two adamantylsubstituted 1,2,4-triazole-5-thione N-Mannich bases
In the title N-Mannich bases, 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-
[(4-phenylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazole-5-thione
(C29H34FN5S) (I), and 3-(adamantan-1-yl)-4-(4-fluorophenyl)-1-{[4-(2-methoxyphenyl)
piperazin-1-yl]-methyl...
The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of
2-[4-(4-phenylbutanamido)phenyl]-5-ethylsulphonyl-benzoxazole have been investigated experimentally and
theoretically using Gaussian09 software. The...
Background: The quinazoline are an important class of medicinal compounds that possess a number of biological
activities like anticancer, anticonvulsant and antioxidant etc.
Results: We evaluated the previously synthesized quinazoline derivatives 1–...
Novel series of 4,6-disubstituted-1,3,5-triazines containing hydrazone derivativeswere synthesized employing ultrasonic irradiation and conventional heating.The ultrasonication gave the target products in higher yields and purity in shorter reaction...
The FT-IR and FT-Raman spectra of 5-chloro-N-(2-chlorophenyl)pyrazine-2-carboxamide were recorded and the vibrational wavenumbers are computed using DFT method. On the basis of potential energy distribution the complete vibrational assignments were...
The prepared 4-chloro-3-methylphenyl quinoline-2-carboxylate has been investigated by both experimental and theoretical
methods, by FT-IR, FT-Raman and NMR techniques. The stability of the strucutre and entire calculations has been performed by DFT...
This current review focuses on ultrasound irradiation literature published between 2008– 2015 and is a continuation of the previous published work2 which also reviewed the literature published from 1980–2007. This review revives the effect of...
A combined experimental and theoretical analysis of on molecular structure, vibrational spectra and
HOMO-LUMO analysis of 1-{3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1H-pyrazol-1-
yl}-ethanone is reported. The equilibrium geometry...
The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of
5-ethylsulphonyl-2-(p-aminophenyl)benzoxazole have been investigated experimentally and theoretically
based on density functional theory. Synthesis...
Vibrational characteristics of the anticonvulsant agent, (2E)-2-[3-(1H-imidazol-1-yl)-1-
phenylpropylidene]hydrazinecarboxamide ((2E)-IPHC) have been investigated. The computational data
are obtained by adopting ab initio Hartree-Fock (HF) and DFT/...
The molecular structural parameters and vibrational frequencies of 5-chloro-N-(3-nitrophenyl)pyrazine-
2-carboxamide have been obtained using density functional theory technique in the B3LYP approximation
and CC-pVDZ (5D, 7F) basis set. Detailed...
In this work, the vibrational spectral analysis was carried out using FT-IR and FT-Raman spectroscopy of
(2E)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one. The computations were performed
at DFT level of theory to get the...
In this study, vibrational spectral analysis of the title compound was carried out using FT-IR and
FT-Raman spectroscopy in the range of 500−4000 cm−1. The vibrational analysis was aided by an electronic
structure calculation based on the B3LYP/6-...
C31H36F2N6S, monoclinic, P21/c (no. 14), a=14.7561(8) Å,
b=24.6766(13) Å, c=7.7811(4) Å, =95.888(2)°, V =
2818.4(3) Å3, Z =4, Rgt(F)=0.0624, wRref(F2)=0.1445,
T =100 K.
The effect of the two compounds 2,4-dihydrazino-6-morpholino-1,3,5-Triaizne (DHMT) and 2,4- dihydrazino-6-piperdino-1,3,5-triaizne (DHPT) for corrosion inhibition of steel in hydrochloric acid solution was investigated using electrochemical...
C15H9FN4S, orthorhombic, Pna21 (no. 33), a=18.9361(2) Å,
b=11.5248(1) Å, c=6.0142(1) Å, V =1312.52(3) Å3, Z =4,
Rgt(F)=0.0263, wRref(F2)=0.0706, T =100 K.
This study comprises the synthesis and characterization of twenty thiazole-derived carbamates (3a-e), N-substituted amides (8a-h) and carboxamide (10) from 2-aminothiazoles (1a, b) via nucleophilic substitution reactions with activated carbonyl...
C19H22CIN3OS, orthorhombic, P212121 (no.19), a = 7.0418(2) Å, b= 10.8802(3) Å, c = 23.5506(6) Å, V = 1804.36(8) Å3, Z =4, Rgt(F) = 0.0413, wRref(F2) = 0.1110, T = 100K.
The reaction of 1-adamantyl isothiocyanate 4 with the various cyclic secondary amines yielded the corresponding N-(1-adamantyl)carbothioamides 5a–e, 6, 7, 8a–c and 9. Similarly, the reaction of 4 with piperazine and trans-2,5-dimethylpiperazine in 2...
The title compound, C18H20N4O2S2, is a new 1,3,4-oxadiazole and a key pharmacophore of several biologically active agents. It is composed of a methyl(thiophen-2-yl)-1,3,4-oxadiazole-2(3H)-thione moiety linked to a 2-methoxyphenyl unit via a...
Comprehensive investigation of molecular geometry and electronic structure of 5-(4-Pyridinyl)-1,3,4-thiadiazol-2-amine in ground as well as in the first excited state has been carried out. The stable conformers of the title compound have been...
The optimized molecular structure, vibrational wavenumbers, corresponding vibrational assignments of 3-(1H-imidazol-1-yl)-1-phenylpropan-1-one have been investigated theoretically and experimentally. The calculated geometrical parameters of the...