Nanochemistry
1. Evaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods

Behnam Farhang Rik; Roya Ranjineh khojasteh; Roya Ahmadi; Maryam Karegar Razi

Volume 7, Issue 4. pp. 352-471, Serial No. 25 , Autumn 2019, , Pages 405-414

http://dx.doi.org/10.30473/icc.2019.43426.1499

Abstract
  The study examined surface adsorption of fullerene C60 with anticancer drug procarbazine in gas and solvent (water) phases using the DFT method. In doing so, the structure of the procarbazine, fullerene and their derivatives were first geometrically optimized in three different configurations with a ...  Read More

Evaluation of C60 nano-structure performance as nano-carriers of procarbazine anti-cancer drug using density functional theory methods


Physical chemistry
2. The theoretical study of adsorption of HCN gas on the surface of pristine, Ge, P and GeP-doped (4, 4) armchair BNNTs

Mahdi Rezaei Sameti; Fateme Ataeifar

Volume 6, Issue 3, pp. 218-324, Serial No. 20 , Summer 2018, , Pages 280-292

Abstract
  In this research, the effects of HCN adsorption on the surface of the pristine, Ge, P, and GeP doped boron nitride nanotube (BNNTs) are investigated by using density function theory at the B3LYP/6–31G(d, p) level of theory. At the first step, we consider different configurations for adsorbing HCN ...  Read More

The theoretical study of adsorption of HCN gas on the surface of pristine, Ge, P and GeP-doped (4, 4) armchair BNNTs


Physical chemistry
3. A theoretical study on quadrupole coupling parameters of HRPII Protein modeled as 310-helix & α-helix structures

Fatemeh Elmi; Nasser Hadipour

Volume 5, Issue 4, pp. 364-493, Serial No. 17 , Autumn 2017, , Pages 372-380

Abstract
  A fragment of Histidine rich protein II (HRP II 215-236) was investigated by 14N and 17O electric field gradient, EFG, tensor calculations using DFT. This study is intended to explore the differences between 310-helix and α-helix of HRPII both in the gas phase and in solution. To achieve the aims, ...  Read More

A theoretical study on quadrupole coupling parameters of HRPII Protein modeled as 310-helix & α-helix structures


Organic chemistry
4. Synthesis, spectroscopic (NMR and FT-IR) and theoretical (HF and DFT) investigation of dimethyl (Z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butendioate

Ali Ramazani; Masoome Sheikhi Sheikhi; Ali Souldozi; Sang Woo Joo; Hooriye Yahyaei

Volume 5, Issue 4, pp. 364-493, Serial No. 17 , Autumn 2017, , Pages 449-470

Abstract
  Dimethyl (z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butenedioate has been synthesized using one-pot three component reaction between N-isocyaniminotriphenylphosphorane (Ph3PNNC), 3-methylcyclopentene-1,2-dione and dimethyl acetylenedicarboxylate. Also, optimized geometry and nuclear magnetic resonance ...  Read More

Synthesis, spectroscopic (NMR and FT-IR) and theoretical (HF and DFT) investigation of dimethyl (Z)-2-[(2-methyl-5-oxo-1-cyclopentyl)oxy]-2-butendioate


Physical chemistry
5. Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material

Mehdi Ghambarian; Zahra Azizi; Mohammad Ghashghaee

Volume 5, Issue 1, pp. 1-120, Serial No. 14 , Winter 2017, , Pages 28-34

Abstract
  Density-functional-based and ab initio calculations were implemented at different computational levels to estimate the binding energy of Zn2+ ion adsorbed on the available sites of a silicate MEL-type adsorbent. B3LYP and MP2 were used in combination with the 6-31G*, 6-31+G*, LanL2DZ, 6-311+G*, and Def2-TZVP ...  Read More

Energetics of Zn2+ adsorption in silicate MEL-type nanoporous material


Physical chemistry
6. Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study

Morteza Vatanparast; Nabi Javadi; Rasoul Pourtaghavi Talemi; Elahe Parvini

Volume 2, Issue 4, pp. 236-325, Serial No. 5 , Autumn 2014, , Pages 316-325

Abstract
  The character of the intermolecular interactions in Cl2-HX (X =F, Cl and Br) complexes has been investigated by means of the second-order Möller–Plesset perturbation theory (MP2) and the density functional theory (DFT) calculations. The results show that there are two types of lowest interaction ...  Read More

Characterization of intermolecular interaction between Cl2 and HX (X=F, Cl and Br): An ab initio, DFT, NBO and AIM study


Physical chemistry
7. DFT study of dimers of dimethyl sulfoxide in gas phase

Reza Fazaeli; Mohammad Solimannejad

Volume 2, Issue 4, pp. 236-325, Serial No. 5 , Autumn 2014, , Pages 244-254

Abstract
  Density functional (DFT) calculations at M05-2x/aug-cc-pVDZ level were used to analyze the interactions between dimethyl sulfoxide (DMSO) dimers. The structures obtained have been analyzed with the Atoms in Molecules (AIMs) and Natural Bond Orbital (NBO) methodologies. Four minima were located on the ...  Read More

DFT study of dimers of dimethyl sulfoxide in gas phase


Physical chemistry
8. pKa predictions of some aniline derivatives by ab initio calculations

Reza Behjatmanesh; Negin Safaeian

Volume 2, Issue 2, pp. 82-163, Serial No. 3 , Spring 2014, , Pages 147-156

Abstract
  : In this work, different levels of theory containing HF, B3LYP, and MP2 with different basis sets such as 6-31G, 6-31G*, 6-311G, 6-311+G, 6-31+G*, 6-31+G are used to predict relative acidity constants of some aniline derivatives. Three different kinds of radii containing UAHF, Bondi, and Pauling are ...  Read More

pKa predictions of some aniline derivatives by ab initio calculations