NDLI: Exploring the halogen bond specific solvent effects in halogenated solvent systems by ESR probe

Content Provider	Royal Society of Chemistry (RSC)
Author	Jin, Wei Jun Pang, Xue
Copyright Year	2015
Abstract	The halogen bond specific solvent effect in halogenated solvents was investigated by ESR, Raman spectroscopy, X-ray diffraction and unrestricted MP2 calculations using the ESR probe TEMPO. From ESR spectroscopy, 14N isotropic hyperfine splitting (HFS) constant aN values are higher in halogenated than non-halogenated solvents as solvent polarity is near to each other, and plotting aN values vs. solvent acceptor number (AN) provides a linear correlation. These results could be attributed to the formation of halogen bonding (XB) and indicate that as specific solvent effect halogen bonding does exist in halogenated solvents, particularly in halo-perfluoro-solvents, in which the halogen bonding between the nucleophilic solutes and halogenated solvent molecules is so strong that it must not be ignored. In both halogen- and hydrogen-containing solvents, halogen bonding and hydrogen bonding may co-exist. Calculations show that the strength of hydrogen bond may be slightly stronger than the corresponding halogen bond. However, the halogen bond becomes more competitive going from chlorine(Cl)-substituted to bromine(Br)-substituted to iodine(I)-substituted solvents, and it is possible that XB solvent effects become preponderant in I-substituted solvents. The analysis of Mulliken atomic spin densities on N and O atoms also proved that when the XB is formed, the spin densities on O would transfer to N, further indicating that the increase of aN should be ascribed to XB specific solvent effects.
Starting Page	5477
Ending Page	5483
Page Count	7
File Format	HTM / HTML PDF
ISSN	11440546
Volume Number	39
Issue Number	7
Journal	New Journal of Chemistry
DOI	10.1039/c5nj00300h
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Spectroscopy Bromine Hierarchical File System ESR Chemical bond Hydrogen Chlorine Raman spectroscopy Isotopes of nitrogen X-ray crystallography Hyperfine structure Mulliken Isotropy Robert S. Mulliken Halogen MPEG-1 Audio Layer II Raman Solvent Hydrogen bond Iodine
Content Type	Text
Resource Type	Article
Subject	Chemistry Materials Chemistry Catalysis

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
8	Digital Preservation Centre (DPC)	Assistance with digitizing and archiving copyright-free printed books	dpc@ndl.gov.in
9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts

Halogen atom reactions activated by radiative neutron capture and isomeric transition. Progress report 7

Crystal engineering with hydrogen bonds and halogen bonds

High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1978--February 14, 1979

Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy

Halogenation of Graphene with Chlorine, Bromine, or Iodine by Exfoliation in a Halogen Atmosphere

Free-radical reactions of halogenated bridged polycyclic compounds. Part X. Addition of bromine and chlorine to hexachloronorbornadiene

Mound activities in chemical and physical research: July-December 1982

Diiodomethane as a halogen bond donor toward metal-bound halides

Exploring the halogen bond specific solvent effects in halogenated solvent systems by ESR probe

Similar Documents

Halogen bonding in hypervalent iodine and bromine derivatives: halonium salts

Halogen atom reactions activated by radiative neutron capture and isomeric transition. Progress report 7

Crystal engineering with hydrogen bonds and halogen bonds

High energy halogen atom reactions activated by nuclear transformations. Progress report, February 15, 1978--February 14, 1979

Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy

Halogenation of Graphene with Chlorine, Bromine, or Iodine by Exfoliation in a Halogen Atmosphere

Free-radical reactions of halogenated bridged polycyclic compounds. Part X. Addition of bromine and chlorine to hexachloronorbornadiene

Mound activities in chemical and physical research: July-December 1982

Diiodomethane as a halogen bond donor toward metal-bound halides

Exploring the halogen bond specific solvent effects in halogenated solvent systems by ESR probe