We have calculated the first hyperpolarizabilities of four squaric acid homologue molecules: 3,4-dithiohydroxy-3-cyclobutene-1,2-dione (OSSQ), 3,4-dithiohydroxy-3-cyclobutene-1, 2-dithione (SSSQ), 3,4-dithiohydroxy-3-...We have calculated the first hyperpolarizabilities of four squaric acid homologue molecules: 3,4-dithiohydroxy-3-cyclobutene-1,2-dione (OSSQ), 3,4-dithiohydroxy-3-cyclobutene-1, 2-dithione (SSSQ), 3,4-dithiohydroxy-3-cyclobutene-1,2-diselenone (SeSSQ) and 3,4-dithiohydroxy- 3-cyclobutene-1,2-ditellurone (TeSSQ). The correlation effect was investigated at the second-order Mller-Plesset (MP2) perturbation and density functional theory (DFT) levels. The frequency disper- sion and solvent effect were considered to compare the theoretical values with the experimental observations. Based on all of these studies, it is worthy to point out that the heavy atom effect dis- covered for furan homologues is an influence on the first hyperpolarizabilities of squaric acid homologues.展开更多
The mechanism properties of a novel trans-platinum (with one or two of the normal ammine ligands replaced by the planar nitrogen ligand) antitumor drug were explored by using the B3LYP method in the present paper, and...The mechanism properties of a novel trans-platinum (with one or two of the normal ammine ligands replaced by the planar nitrogen ligand) antitumor drug were explored by using the B3LYP method in the present paper, and the interaction for the monofunctional adduct on DNA trans-[Pt(NH3)(QUIN)GCl] (QUIN = quinoline, G = guanine) with N-containing ligands has been theoretically studied and compared with that of S-containing ligands. The results show that the N-containing ligands are more preferred in the gas phase. Environment effect has been investigated systematically using the PCM model with a series of dielectric constants ε (4.9, 9.0 and 78.4) and compared to the gas phase result with a similar trend.展开更多
基金This work was supported by the Natural Science Foundation of Fujian province (E0210014) Foundation of State Key Laboratory of Structural Chemistry (020051) and the Technology Foundation of the Universities and College of Fujian province (JA02141)
文摘We have calculated the first hyperpolarizabilities of four squaric acid homologue molecules: 3,4-dithiohydroxy-3-cyclobutene-1,2-dione (OSSQ), 3,4-dithiohydroxy-3-cyclobutene-1, 2-dithione (SSSQ), 3,4-dithiohydroxy-3-cyclobutene-1,2-diselenone (SeSSQ) and 3,4-dithiohydroxy- 3-cyclobutene-1,2-ditellurone (TeSSQ). The correlation effect was investigated at the second-order Mller-Plesset (MP2) perturbation and density functional theory (DFT) levels. The frequency disper- sion and solvent effect were considered to compare the theoretical values with the experimental observations. Based on all of these studies, it is worthy to point out that the heavy atom effect dis- covered for furan homologues is an influence on the first hyperpolarizabilities of squaric acid homologues.
基金This work was supported by the Science Foundation of Jinan University (639)
文摘The mechanism properties of a novel trans-platinum (with one or two of the normal ammine ligands replaced by the planar nitrogen ligand) antitumor drug were explored by using the B3LYP method in the present paper, and the interaction for the monofunctional adduct on DNA trans-[Pt(NH3)(QUIN)GCl] (QUIN = quinoline, G = guanine) with N-containing ligands has been theoretically studied and compared with that of S-containing ligands. The results show that the N-containing ligands are more preferred in the gas phase. Environment effect has been investigated systematically using the PCM model with a series of dielectric constants ε (4.9, 9.0 and 78.4) and compared to the gas phase result with a similar trend.
