✦ LIBER ✦

Towards understanding proton affinity and gas-phase basicity with density functional reactivity theory

✍ Scribed by Ying Huang; Lianghong Liu; Shubin Liu

Book ID: 113555430
Publisher: Elsevier Science
Year: 2012
Tongue: English
Weight: 587 KB
Volume: 527
Category: Article
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2012.01.014

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Density functional computations of proto

Density functional computations of proton affinity and gas-phase basicity of proline

✍ T. Marino; N. Russo; E. Tocci; M. Toscano 📂 Article 📅 2001 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB

## Abstract An Erratum has been published for this article in Journal of Mass Spectrometry 37(2) 2002, 232. The proton affinity and gas‐phase basicity of proline were evaluated by using density functional theory coupling the B3‐LYP hybrid functional with the extended 6–311++G\*\* basis set. __Cis_

Dialectic Functions for Description and

Dialectic Functions for Description and Prediction of Proton Affinity and Basicity in Gas Phase

✍ N. S. Imyanitov 📂 Article 📅 2001 🏛 SP MAIK Nauka/Interperiodica 🌐 English ⚖ 83 KB

Multilevel and Density Functional Electr

Multilevel and Density Functional Electronic Structure Calculations of Proton Affinities and Gas-Phase Basicities Involved in Biological Phosphoryl Transfer †

✍ Range, Kevin; López, Carlos Silva; Moser, Adam; York, Darrin M. 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 58 KB

Basicity of neutral organic superbases w

Basicity of neutral organic superbases with vinamidine structure in gas phase and acetonitrile: a density functional theory study

✍ Nena Radić; Zvonimir B. Maksić 📂 Article 📅 2012 🏛 John Wiley and Sons 🌐 English ⚖ 544 KB

Density functional theory investigation

Density functional theory investigation of gold cluster geometry and gas-phase reactivity with O[sub 2]

✍ Wells, David H.; Delgass, W. Nicholas; Thomson, Kendall T. 📂 Article 📅 2002 🏛 American Institute of Physics 🌐 English ⚖ 827 KB

Proton affinity of amino acids: Their in

Proton affinity of amino acids: Their interpretation with density functional theory-based descriptors

✍ A. Baeten; F. De Proft; P. Geerlings 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 832 KB

The calculation of group electronegativity and hardness for amino acid "functional groups," considered as a biradical taken out of their protein environment, is performed for both the a-helix and p-sheet geometry of these amino acids. Group electronegativity and hardness are then used to interpret t