- Path:
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Roles of electrostatics and intermolecular electronic motions in the structural and spectroscopic features of hydrogen- and halogen-bonded systems
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Periodical
- Title:
- Pure and applied chemistry
- Publication:
-
Berlin: de Gruyter
- Note:
- Gesehen am 19. April 2016
- 25+355!URL mit z KW gelöscht(19-04-16)
- Scope:
- Online-Ressource
- ISSN:
- 1365-3075
- ZDB-ID:
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2022101-0
- VÖBB-Katalog:
- 34127979
- Keywords:
- Technische Chemie ; Zeitschrift ; Online-Ressource ; Chemie ; Zeitschrift ; Online-Ressource ; Zeitschrift
- Classification:
- Naturwissenschaften
- Collection:
- Naturwissenschaften
- Copyright:
- Rights reserved
- Accessibility:
- Eingeschränkter Zugang mit Nutzungsbeschränkungen
Article
- Title:
- Roles of electrostatics and intermolecular electronic motions in the structural and spectroscopic features of hydrogen- and halogen-bonded systems
- Publication:
-
Berlin: de Gruyter, 2024
- Language:
- English
- Information:
- Abstract: It is widely recognized that electrostatics plays a central role in the intermolecular interactions in condensed phases, as evidenced by the “electrostatics + Lennard-Jones” form of the potential functions that are commonly used in classical molecular dynamics simulations. Then, do we understand all about electrostatics in condensed phases? In this review, recent theoretical advances in relation to this topic will be discussed: (1) vibrational spectroscopic probing of the electrostatics in condensed phases, and (2) some phenomena affected by deviation from the scheme of isotropic fixed atomic partial charges, i.e., anisotropy and intermolecular transfer of electron distributions. A theoretical basis for better understanding on them and some theoretical models for practical calculations will be shown with some typical example cases of hydrogen- and halogen-bonded systems.
- Scope:
- Online-Ressource
- Note:
- Kein Open Access
- Archivierung/Langzeitarchivierung gewährleistet
- Keywords:
- Electron density ; electrostatic interaction ; halogen bond ; hydrogen bond ; molecular vibration ; ICSC-38 ; solution chemistry
- Classification:
- Naturwissenschaften
- Sonstiges
- Collection:
- Naturwissenschaften
- Sonstiges
- Copyright:
- Rights reserved
- Accessibility:
- Eingeschränkter Zugang mit Nutzungsbeschränkungen
