✦ LIBER ✦

Simulating the proton transfer reaction in the phosphoric acid-N,N-dimethylformamide system by means of the AM1 semiempirical method

✍ Scribed by I. V. Fedorova; M. G. Kiselev; L. P. Safonova

Book ID: 110185497
Publisher: International Academic Publishing Co (Nauka/Interperiodica)
Year: 2011
Tongue: English
Weight: 235 KB
Volume: 85
Category: Article
ISSN: 0036-0244
DOI: 10.1134/s0036024411100049

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Quantum semiempirical parametrization of

Quantum semiempirical parametrization of the molecular dynamics thermodynamics integration method in a case of the proton transfer reaction in the 2-[N,N-dimethylaminomethyl]-phenol

✍ Adam Fedorowicz; Aleksander Koll 📂 Article 📅 2000 🏛 Elsevier Science 🌐 English ⚖ 418 KB

In this paper, the results of application of quantum semiempirical parametrization in molecular dynamics simulations of the intramolecular proton transfer reaction in the 2-[N,Ndimethylamino]-phenol in methanol solution are presented. Free energy difference of the proton transfer reaction in the stu

Electron-transfer rate constant of the p

Electron-transfer rate constant of the perylene−/perylene2− system in N,N-dimethylformamide as measured by the galvanostatic double-pulse method

✍ H. Mizota; K. Suga; Y. Kanzaki; S. Aoyagui 📂 Article 📅 1973 🏛 Elsevier Science ⚖ 121 KB

A study on the pyrazoles: tautomerism, c

A study on the pyrazoles: tautomerism, conformation, acidity, and basicity by means of AM1 semiempirical method in the gas and aqueous solution

✍ Alâattin Güven; Nevin Kanişkan 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 158 KB

Effect of solvent fluctuations on proton

Effect of solvent fluctuations on proton transfer dynamics: a hybrid AM1/MM molecular dynamics simulation on the [H3N–H–NH3]+ system

✍ Guo-Sheng Li; Marı́lia T.C. Martins Costa; Claude Millot; Manuel F. Ruiz-López 📂 Article 📅 1999 🏛 Elsevier Science 🌐 English ⚖ 213 KB

Enhancement of two-proton transfer in N

Enhancement of two-proton transfer in N = 82 nuclei: A study of 1p, 2p and (2p+2n) transfer reactions induced by 16O on 140Ce, 142Nd and 144Sm near the Coulomb barrier

✍ Wolfram Von Oertzen; H.G. Bohlen; B. Gebauer 📂 Article 📅 1973 🏛 Elsevier Science 🌐 English ⚖ 972 KB

Site selectivity in the proton-transfer

Site selectivity in the proton-transfer reaction from alkane radical cations to alkane molecules: selective formation of 1-octyl radicals by proton transfer from octane radical cations to pentane molecules in .gamma.-irradiated n-C5D12/n-C8H18 crystals at 77 K

✍ Stienlet, Dominique; Ceulemans, Jan 📂 Article 📅 1993 🏛 American Chemical Society 🌐 English ⚖ 874 KB