NDLI: Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)

Content Provider	SpringerLink
Author	Liu, Lixun Meng, Lingpeng Zhang, Xueying Zeng, Yanli
Copyright Year	2016
Abstract	Detailed electrostatic potential (ESP) analyses were performed to compare the directionality of halogen bonds with those of hydrogen bonds and lithium bonds. To do this, the interactions of HOOOH with the molecules XF (X = Cl, Br, H, Li) were investigated. For each molecule, the percentage of the van der Waals (vdW) molecular surface that intersected with the ESP surface was used to roughly quantify the directionality of the halogen/hydrogen/lithium bond associated with the molecule. The size of the region of intersection was found to increase in the following order: ClF < BrF < HF < LiF. The maximum ESP in the region of intersection, V S, max, was observed to become more positive according to the sequence ClF < BrF < HF < LiF. For ClF and BrF, the positive electrostatic potential was concentrated in a very small region of the vdW molecular surface. On the other hand, for HF and LiF, the positive electrostatic potential was more diffusely scattered across the vdW surface than for ClF and BrF. Also, the optimized geometries of the dipolymers HOOOH··· XF (X = Cl, Br, H, Li) indicated that halogen bonds are more directional than hydrogen bonds and lithium bonds, consistent with the results of ESP analyses. Graphical abstract Electrostatic potential (ESP) contour maps in the xz plane of ClF and BrF
Starting Page	1
Ending Page	7
Page Count	7
File Format	PDF
ISSN	16102940
Journal	Journal of Molecular Modeling
Volume Number	22
Issue Number	3
e-ISSN	09485023
Language	English
Publisher	Springer Berlin Heidelberg
Publisher Date	2016-02-04
Publisher Place	Berlin, Heidelberg
Access Restriction	Subscribed
Subject Keyword	Bonding direction Electrostatic potential Halogen bond Hydrogen bond Lithium bond Computer Applications in Chemistry Molecular Medicine Computer Application in Life Sciences Characterization and Evaluation of Materials Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry Physical and Theoretical Chemistry Organic Chemistry Catalysis Computer Science Applications Computational Theory and Mathematics

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 Libarray 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

Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes

Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I)

Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes

Abnormalities of the Halogen Bonds in the Complexes between Y₂CTe (Y = H, F, CH₃) and XF (X = F, Cl, Br, I).

Comparison of halogen bonds in M−X⋯N contacts (M=C, Si, Ge and X=Cl, Br)

Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde

Theoretical study of X- · 1 · YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH2 and AsH2): noncovalently electron-withdrawing effects on anion-arene interactions

The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H3SiH···XOH (X = F, Cl, and Br)

The cooperativity between hydrogen and halogen bond in the XY···HNC···XY (X, Y = F, Cl, Br) complexes

Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)

Similar Documents

Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes

Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I)

Ab Initio Studies on the Interplay between Unconventional B•••X Halogen Bond and Lithium/Hydrogen/Halogen Bond in HB(CO)2•••XCN•••YF (X = Cl, Br; Y = Li, H, Cl) Complexes

Abnormalities of the Halogen Bonds in the Complexes between Y2CTe (Y = H, F, CH3) and XF (X = F, Cl, Br, I).

Comparison of halogen bonds in M−X⋯N contacts (M=C, Si, Ge and X=Cl, Br)

Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde

Theoretical study of X- · 1 · YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH2 and AsH2): noncovalently electron-withdrawing effects on anion-arene interactions

The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H3SiH···XOH (X = F, Cl, and Br)

The cooperativity between hydrogen and halogen bond in the XY···HNC···XY (X, Y = F, Cl, Br) complexes

Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li)

Abnormalities of the Halogen Bonds in the Complexes between Y₂CTe (Y = H, F, CH₃) and XF (X = F, Cl, Br, I).