✦ LIBER ✦

Theoretical studies on the optimal X (OH)3–H2O (X = N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density

✍ Scribed by A. Ramírez-Solís; M. Hô; J. Hernández-Cobos; I. Ortega-Blake

Book ID: 113555388
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 375 KB
Volume: 524
Category: Article
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2011.12.044

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Theoretical study of the optimal As(OH)3

Theoretical study of the optimal As(OH)3–H2O complex: Interaction energy and topological analysis of the electronic density

✍ A. Ramírez-Solís; M. Ho; J. Hernández-Cobos; I. Ortega-Blake 📂 Article 📅 2011 🏛 Elsevier 🌐 English ⚖ 675 KB

We present a detailed theoretical study of the interaction of arsenious acid with a water molecule, for which a singular triply hydrogen-bonded complex is found. We focus on the accurate determination of the interaction energy and analyze the electronic density and atomic charges through the Atoms-i

Substituent effects on the tautomerism o

Substituent effects on the tautomerism of monochalcogenocarboxylic acids XC(O)YH (X = H, F, NH2, OH, CN, and CH3; Y = S, Se, and Te): A theoretical study

✍ Genping Huang; Yuanzhi Xia; Yahong Li 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 197 KB

A theoretical investigation on the natur

A theoretical investigation on the nature of Cl⋯N and Br⋯N halogen bonds in FArX⋯NCY complexes (X = Cl, Br and Y = H, F, Cl, Br, OH, NH2, CH3 and CN)

✍ Mehdi D. Esrafili; Babak Ahmadi 📂 Article 📅 2012 🏛 Elsevier 🌐 English ⚖ 413 KB

Electron localization function (ELF) stu

Electron localization function (ELF) study on intramolecular delocalization of the electron density in the H2X, H2CX and XO2 (X = O, S, Se, Te) molecules: Role of the atomic core and lone pair

✍ Slawomir Berski; Grzegorz Gajewski; Zdzislaw Latajka 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 566 KB

X-ray and multinuclear NMR study of the

X-ray and multinuclear NMR study of the mixed aggregate [(Ph2P(O)N(CH2Ph)CH3) · LiOC6H2-2,6-{C(CH3)3}2-4-CH3) · C7H8]2: a model for the directed metalation of phosphinamides

✍ Ignacio Fernández; Richard D. Price; Philip D. Bolton; Mary F. Mahon; Matthew G. 📂 Article 📅 2004 🏛 Elsevier Science 🌐 English ⚖ 279 KB

VTST kinetics study of the N(2D)+O2(X3Σg

VTST kinetics study of the N(2D)+O2(X3Σg−) → NO(X2Π)+O(3P,1D) reactions based on CASSCF and CASPT2 ab initio calculations including excited potential energy surfaces

✍ Miguel González; Irene Miquel; R. Sayós 📂 Article 📅 2001 🏛 Elsevier Science 🌐 English ⚖ 189 KB

Theoretical studies on the optimal X (OH)3–H2O (X&#xa0;=&#xa0;N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density

Theoretical studies on the optimal X (OH)3–H2O (X = N, P, Sb) complexes: Interaction energies and topological analysis of the electronic density