𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Theoretical Study of the Influence of Electric Fields on Hydrogen-Bonded Acid−Base Complexes

✍ Scribed by Ramos, Mar; Alkorta, Ibon; Elguero, Jose; Golubev, Nicolai S.; Denisov, Gleb S.; Benedict, Hans; Limbach, Hans-Heinrich


Book ID
126126093
Publisher
American Chemical Society
Year
1997
Tongue
English
Weight
407 KB
Volume
101
Category
Article
ISSN
1089-5639

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


Theoretical study of the H2O2CO hydroge
✍ Jan Lundell; Markku Räsänen; Zdzislaw Latajka 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 533 KB

Ab initio SCF and MP2 calculations have been performed on the structural and energetic properties of HsO-2C0. Three possible energy minima were found, all forming almost linear hydrogen bonds. The most stable species was observed when both carbon monoxide monomers were attached to water via the carb

Theoretical study of hydrogen bonded com
✍ Maria Wierzejewska; Magdalena Sałdyka 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 171 KB

Ab initio and DFT calculations performed on the title systems revealed two types of structures for both DMDS-HNO 3 and DMDO-HNO 3 complexes. In both structures two hydrogen bonds are formed between the OH group interacting with one of sulfur (or oxygen) atoms and methyl CH group being a proton donor

Theoretical study of the n→π* transition
✍ Yordanka Dimitrova; Sigrid D. Peyerimhoff 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 469 KB

MRD-CI calculations have been carried out for hydrogen-bonded complexes involving formaldehyde and a series of proton donors of varying strengths: N&OH, NH=CHOH, CHr=CHOH and HsO. The energies for the singlet and triplet n-+x\* states of the various complexes are calculated and the shift in the tran