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Volume 60, Nº 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)
Volume 59, Nº 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)
Volume 57, Nº 5 (2016)
Geometries and properties of the heterobimetallic phosphido-bridged complex:
Wang J., Shi X., Cao W.
PDF
(Eng)
Volume 59, Nº 6 (2018)
A Quantum Chemical Study of Various Intramolecular Hydrogen Bonds in 4-Amino-3-Pentene-2-Thial
Poorsargol M., Delarami H.
PDF
(Eng)
Volume 59, Nº 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)
Volume 59, Nº 6 (2018)
A Dft Investigation of the Interaction of B- And Al-Doped C60 Fullerenes with Cyclopropylpipezarine
Bilge M.
PDF
(Eng)
Volume 59, Nº 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)
Volume 60, Nº 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)
Volume 59, Nº 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)
Volume 58, Nº 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)
Volume 60, Nº 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)
Volume 59, Nº 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)
Volume 58, Nº 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)
Volume 60, Nº 11 (2019)
A Quantum Chemical Study of Silicon-Substituent Bonds in Three-Coordinated Silicon Compounds
Alekseev N.
PDF
(Eng)
Volume 59, Nº 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)
Volume 58, Nº 3 (2017)
A quantum chemical study of aluminum–carbon bonds in three-coordinate aluminum compounds
Alekseev N.
PDF
(Eng)
Volume 60, Nº 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)
Volume 59, Nº 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)
Volume 58, Nº 2 (2017)
Manifestation of the gauche effect in conformers of benzenesulfonic acid hydrazide
Fedorov M., Giricheva N.
PDF
(Eng)
Volume 60, Nº 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)
Volume 59, Nº 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)
Volume 58, Nº 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)
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