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Том 59, № 6 (2018)
A Dft Investigation of the Interaction of B- And Al-Doped C60 Fullerenes with Cyclopropylpipezarine
Bilge M.
PDF
(Eng)
Том 59, № 6 (2018)
Spectroscopic (Ft-Ir, Nmr, Uv-Vis, Fluorescence) and Dft Studies (Molecular Structure, Ir and Nmr Spectral Assignments, Nbo and Fukui Function) of Schiff Bases Derived from 2-Chloro-3-Quinolinecarboxaldehyde
Beyramabadi S., Javan-Khoshkholgh M., Ostad N., Gharib A., Ramezanzadeh M., Sadeghi M., Bazian A., Morsali A.
PDF
(Eng)
Том 60, № 12 (2019)
DFT Investigation of a Charge-Transfer Complex Formation Between p-Phenylenediamine and 3,5-Dinitrosalicylic Acid
Madi F., Laafifi I., Cheriet M., Issaoui N., Nouar L., Merdes R., Athmani A.
PDF
(Eng)
Том 59, № 5 (2018)
Tautomerization Reaction, Experimental and Theoretical Characterizations of the N,N′-Dipyridoxyl(4-Methyl-1,2-Phenylenediamine) Schiff Base and its Cu(II) Complex
Yavari M., Beyramabadi S., Morsali A., Bozorgmehr M.
PDF
(Eng)
Том 58, № 7 (2017)
Theoretical approach to the molecular structure, chemical reactivity, molecular orbital analysis, spectroscopic properties (IR, UV, NMR), and NBO analysis of deferiprone
Valizadeh A., Ghiasi R.
PDF
(Eng)
Том 60, № 11 (2019)
The Nature of Halogen Dependence of 103Rh NMR Chemical Shift in Complex Anions cis-[X1X2Rh(CO)2]− (X1, X2 = Cl, Br, I)
Mirzaeva I., Kozlova S.
PDF
(Eng)
Том 59, № 5 (2018)
Vibrational Spectra, NBO and NLO Analyses, and A Molecular Docking Study of 3a,8a-Dihydroxy-2-Thioxo-1,3,3a,8a-Tetrahydroindeno[1,2-d]Imidazol-8(2H)-One Using DFT
Mehdi S., Singh P., Kumar A., Misra N., Hasan T., Ghalib R.
PDF
(Eng)
Том 58, № 6 (2017)
Evaluation the origin of conformational preferences in trifluoroacetylacetaldehyde by detail analysis of the intramolecular hydrogen bond and π-electron delocalization in the ground and first excited states
Naeini F., Nowroozi A.
PDF
(Eng)
Том 60, № 11 (2019)
A Quantum Chemical Study of Silicon-Substituent Bonds in Three-Coordinated Silicon Compounds
Alekseev N.
PDF
(Eng)
Том 59, № 5 (2018)
Theoretical Study of the Solvent Effect on the Electronic and Vibrational Properties of [CpFe(CO)2(NCS)] and [CpFe(CO)2(SCN)] Linkage Isomers
Fereidoni S., Ghiasi R., Pasdar H.
PDF
(Eng)
Том 58, № 3 (2017)
A quantum chemical study of aluminum–carbon bonds in three-coordinate aluminum compounds
Alekseev N.
PDF
(Eng)
Том 60, № 8 (2019)
Spectroscopic (FT-IR, NMR) and Computational Investigation of 2-(2-Aminoethyl)-1,2,3,4,9-Tetrahydrocarbazole: NBO, NLO, FMO, MEP Analysis
Serdaroğlu G., Uludağ N.
PDF
(Eng)
Том 59, № 5 (2018)
Molecular Structure, Vibrational Analysis, Hyperpolarizability and NBO Analysis of 3-Methyl-Picolinic Acid Using SQM Calculations
Ramesh G., Prashanth J., Laxman Naik J., Venkatram Reddy B.
PDF
(Eng)
Том 58, № 2 (2017)
Manifestation of the gauche effect in conformers of benzenesulfonic acid hydrazide
Fedorov M., Giricheva N.
PDF
(Eng)
Том 60, № 8 (2019)
Synthesis, Experimental and Theoretical Studies on N,N′-Dipyridoxyl(4-Chloro-1,2-Phenylenediamine) Tetradentate Ligand and Its Copper(II) Complex
Yavari M., Beyramabadi S., Morsali A., Bozorgmehr M.
PDF
(Eng)
Том 59, № 3 (2018)
Theoretical Study of Tautomerization in 1,5-Dimethyl-6-Thioxo-1,3,5-Triazinane-2,4-Dione
Shajari N., Ghiasi R.
PDF
(Eng)
Том 58, № 1 (2017)
Characteristics of the hydrogen bond and the structure of Н-complexes of p-n-propyloxybenzoic acid and p-n-propyloxy-p′-cyanobiphenyl
Giricheva N., Fedorov M., Shpilevaya K., Syrbu S., Ditsina O.
PDF
(Eng)
Том 60, № 5 (2019)
Computational Investigation of the Pseudo Jahn–Teller Effect on the Structure and Chemical Properties of Perhaloethene Anions
Mahmoudzadeh G., Ghiasi R., Pasdar H.
PDF
(Eng)
Том 59, № 3 (2018)
Molecular Structure, Electronic Properties, Homo–Lumo, MEP and NBO Analysis of (N-Isocyanimino) Triphenylphosphorane (Ph3PNNC): DFT Calculations
Ramazani A., Sheikhi M., Hanifehpour Y., Asiabi P., Joo S.
PDF
(Eng)
Том 57, № 5 (2016)
Geometries and properties of the heterobimetallic phosphido-bridged complex:
Wang J., Shi X., Cao W.
PDF
(Eng)
Том 59, № 6 (2018)
A Quantum Chemical Study of Various Intramolecular Hydrogen Bonds in 4-Amino-3-Pentene-2-Thial
Poorsargol M., Delarami H.
PDF
(Eng)
Том 59, № 8 (2018)
Redetermination and Density Functional Studies of N,N′-(Disulfanediyldibenzene-2,1-Diyl) Dipyridine-2-Carboxamide
Yildirim S., Büyükmumcu Z., Dogan S., Butcher R.
PDF
(Eng)
Нәтижелер 22 - 1/22
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