Buscar
Mostrando ítems 1-10 de 88
Structural and vibrational properties of three species of anti-histaminic diphenhydramine by using DFT calculations and the SQM approach
(Purkh, 2018-04)
In the present work, the free base, cationic and hydrochloride species of the anti-histaminic diphenhydramine drug were theoretically studied by using the hybrid B3LYP/6-311++G** calculations in the gas phase and the ...
Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion
(2003-04-25)
Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of ...
Contracted GTF basis sets applied to the theoretical interpretation of the Raman spectrum of hexaaquachromium(III) ion
(2003-04-25)
Contracted GTF basis sets designed with aid of the Generator Coordinate Hartree-Fock (GCHF) method for H(2S), O2-(1S), and Cr3+(4F) atomic species are applied to perform theoretical interpretation of the Raman spectrum of ...
Predicting properties of species derived from N-(1H-indol-3-ylmethyl)-N,N-dimethylamine, Gramine, a indol alkaloid.
(SJIF, 2019-04)
Hybrid B3LYP/6-31G* calculations were employed to study the structural, electronic,topological and vibrational properties of free base, cationic and hydrochloride species ofindol alkaloid, N-(1H-indol-3-ylmethyl)-N,N-dimethylamine ...
Effect of cation-anion interactions on the structural and vibrational properties of 1-buthyl-3-methyl imidazolium nitrate ionic liquid
(Elsevier Science, 2018-07)
The cation-anion interactions present in the 1-butyl-3-methylimidazolium nitrate ionic liquid [BMIm][NO3] were studied by using density functional theory (DFT) calculations and the experimental FT-Raman spectrum in liquid ...
Theoretical DFT studies on free base, cationic and hydrochloride species of narcotic tramadol agent in gas phase and aqueous solution
(AMG Transcend Association, 2021-02)
Theoretical studies based on the density functional theory (DFT) have been performed to study structural and vibrational properties of the free base, cationic, and hydrochloride species of narcotic tramadol agent in the ...
Structural and vibrational study on the acid, hexa-hydrated and anhydrous trisodic salts of antiviral drug Foscarnet
(Lupine Publishers, 2018-05-09)
The structural and vibrational properties of acid species, hexa-hydrated and anhydrous trisodic salts of antiviral drug foscarnetin gas phase and in aqueous solution have been studied in this work by using the hybrid B3LYP ...
Ab-Initio and Vibrational Studies on Free Base, Cationic and Derived from Antihistaminic Cyclizine Agent
(Paripex, 2019-01)
Experimental available infrared, Attenuated Total Reflectance (ATR) and Raman spectra of cyclizine hydrochloride have been employed to perform the complete assignments of expected 120, 123 and 126 vibration modes for free ...
Structural properties and FTIR-Raman spectra of the anti-hypertensive clonidine hydrochloride agent and their dimeric species
(Elsevier Science, 2017-04)
The structural and vibrational properties of the α-adrenergic agonist clonidine hydrochloride agent and their anionic and dimeric species were studied combining the experimental FT-IR and Raman spectra in solid phase with ...