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Abstract: We present benchmark databases of Zn-ligand bond distances, bond angles, dipole moments, and bond dissociation energies for Zn-containing small molecules and Zn coordination compounds with H, CH3, C2H5, NH3, O, OH, H2O, F, Cl, S, and SCH3 ligands. The test set also includes clusters with Zn-Zn bonds. In addition, we calculated dipole moments and binding energies for Zn centers in coordination environments taken from zinc metalloenzyme X-ray structures, representing both structural and catalytic zinc centers. T… Show more

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Cited by 68 publications
(92 citation statements)
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References 140 publications
(213 reference statements)
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“…This computational method has been recommended for the accurate energetic description of organic compounds containing zinc. [17] Eight new catalytic cycles with distinct energetics were investigated, besides the two previously investigated at the B3LYP/6-31G(d)//HF/3-21G(d) level of theory. [10] The present study confirms that the dominant mechanism of the Soai reaction is that based on the previously proposed homochiral cycle, sketched in Scheme 2 and translated at the molecular level in Scheme 3.…”
Section: Resultsmentioning
confidence: 99%
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“…This computational method has been recommended for the accurate energetic description of organic compounds containing zinc. [17] Eight new catalytic cycles with distinct energetics were investigated, besides the two previously investigated at the B3LYP/6-31G(d)//HF/3-21G(d) level of theory. [10] The present study confirms that the dominant mechanism of the Soai reaction is that based on the previously proposed homochiral cycle, sketched in Scheme 2 and translated at the molecular level in Scheme 3.…”
Section: Resultsmentioning
confidence: 99%
“…[14,15] This functional was recently demonstrated to outperform the popular B3LYP functional in the energetic description of organic systems, [16] and is recommended as the most suitable one for accurate calculations of geometries and energetics of Zn compounds. [17] Accordingly, here we report a complete DFT study of the Soai reaction, examining the pathways of all possible isomeric complexes 6 with the M05-2X/6-31G(d) method. Some optimizations were also carried out with the B3LYP/6-31G(d) method for comparison purposes.…”
Section: Introductionmentioning
confidence: 99%
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“…Effect of electric field along the long axis (x-axis) on polarizability (a) was calculated using B3LYP and M062X [48] methods with 6-31G ⁄⁄ basis set using Gaussian 09. These methods are already proven in the area of intramolecular interactions, conformational studies [49], enzymatic reaction mechanism [50][51][52][53], investigations on molecular structure, spectroscopy [54], and studies of clusters [55].…”
Section: Geometry Optimization and Methodologymentioning
confidence: 99%
“…The quantum chemical calculations presented herein were carried out using the functional B3LYP [22][23][24][25][26][27][28][29][30][31][32][33][34][35], as implemented in the Gaussian 09 program package [36]. The B3LYP has proven reliable in numerous theoretical simulations of mechanisms of enzyme-catalyzed reactions [22][23][24][25][26][27][28][29][30].…”
Section: Computational Detailsmentioning
confidence: 99%