Theoretical Studies on Hydrogen Bonding, NMR Chemical Shifts and Electron Density Topography in α, β and γ-Cyclodextrin Conformers

Rahul V. Pinjari; Kaustubh A. Joshi; Shridhar P. Gejji

doi:10.1021/jp074539w

Theoretical Studies on Hydrogen Bonding, NMR Chemical Shifts and Electron Density Topography in α, β and γ-Cyclodextrin Conformers

The Journal of Physical Chemistry A ◽

10.1021/jp074539w ◽

2007 ◽

Vol 111 (51) ◽

pp. 13583-13589 ◽

Cited By ~ 30

Author(s):

Rahul V. Pinjari ◽

Kaustubh A. Joshi ◽

Shridhar P. Gejji

Keyword(s):

Hydrogen Bonding ◽

Electron Density ◽

Chemical Shifts ◽

Theoretical Studies ◽

Nmr Chemical Shifts

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Hydrogen bonding in diols and binary diol-water systems investigated using DFT methods. II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology. A reevaluation of geometrical criteria for hydrogen bonding

Journal of Computational Chemistry ◽

10.1002/jcc.10256 ◽

2003 ◽

Vol 24 (9) ◽

pp. 1120-1131 ◽

Cited By ~ 53

Author(s):

Roger A. Klein

Keyword(s):

Hydrogen Bond ◽

Hydrogen Bonding ◽

Electron Density ◽

Chemical Shifts ◽

Water Systems ◽

Force Constants ◽

Electron Density Topology ◽

Dft Methods ◽

Density Topology ◽

Nmr Chemical Shifts

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Hydrogen bonding between acetate-based ionic liquids and water: Three types of IR absorption peaks and NMR chemical shifts change upon dilution

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.11.010 ◽

2014 ◽

Vol 1058 ◽

pp. 244-251 ◽

Cited By ~ 30

Author(s):

Yu Chen ◽

Yuanyuan Cao ◽

Yuwei Zhang ◽

Tiancheng Mu

Keyword(s):

Hydrogen Bonding ◽

Ionic Liquids ◽

Chemical Shifts ◽

Ir Absorption ◽

Nmr Chemical Shifts

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Intramolecular hydrogen bonding and tautomerism of acylpyran-2,4-diones, -2,4,6-triones and acylpyridinediones and benzannelated derivatives. Deuterium isotope effects on 13C NMR chemical shifts

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29950001901 ◽

1995 ◽

pp. 1901 ◽

Cited By ~ 22

Author(s):

Poul Erik Hansen ◽

Simon Bolvig ◽

Thomas Kappe

Keyword(s):

Hydrogen Bonding ◽

13C Nmr ◽

Chemical Shifts ◽

Isotope Effects ◽

Intramolecular Hydrogen Bonding ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Deuterium Isotope Effects ◽

Intramolecular Hydrogen

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29Si NMR Chemical Shifts of Four- and Five-Membered Organosilacycles: Experimental and Theoretical Studies

ChemInform ◽

10.1002/chin.200517299 ◽

2005 ◽

Vol 36 (17) ◽

Author(s):

Katja Strohfeldt ◽

Katrin Andres ◽

Ruediger Bertermann ◽

Eric Wack ◽

Martin Kaupp ◽

...

Keyword(s):

Chemical Shifts ◽

29Si Nmr ◽

Theoretical Studies ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies

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The Substituent Effect. V. NMR Chemical Shifts of Hydrogen-bonding Hydroxyl Proton of Phenols in DMSO

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.48.2127 ◽

1975 ◽

Vol 48 (7) ◽

pp. 2127-2133 ◽

Cited By ~ 16

Author(s):

Mizue Fujio ◽

Masaaki Mishima ◽

Yuho Tsuno ◽

Yasuhide Yukawa ◽

Yoshio Takai

Keyword(s):

Hydrogen Bonding ◽

Substituent Effect ◽

Chemical Shifts ◽

Hydroxyl Proton ◽

Nmr Chemical Shifts

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13C NMR spectra of some amides and imides. Effect of inductive and mesomeric interactions, cyclization and hydrogen bonding on13C NMR chemical shifts

Organic Magnetic Resonance ◽

10.1002/mrc.1270140605 ◽

1980 ◽

Vol 14 (6) ◽

pp. 447-450 ◽

Cited By ~ 11

Author(s):

Misbah Ul Hasan

Keyword(s):

Hydrogen Bonding ◽

13C Nmr ◽

Nmr Spectra ◽

Chemical Shifts ◽

13C Nmr Spectra ◽

Nmr Chemical Shifts

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Experimental and theoretical studies on group 1 metallacarboranes: Synthesis, structure and ab initio calculations of the NMR chemical shifts of the 1-(THF)-1-(TMEDA)-1-Na-2,4-(SiMe3)2-2,4-C2B4H5 and related carboranes1Dedicated to Professor Kenneth Wade, with all best wishes, of University of Durham, UK, on the occasion of his 65th birthday.1

Journal of Organometallic Chemistry ◽

10.1016/s0022-328x(97)00556-1 ◽

1998 ◽

Vol 550 (1-2) ◽

pp. 409-422 ◽

Cited By ~ 17

Author(s):

Maria B Ezhova ◽

Hongming Zhang ◽

John A Maguire ◽

Narayan S Hosmane

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Chemical Shifts ◽

Theoretical Studies ◽

65Th Birthday ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies ◽

Group 1

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ChemInform Abstract: Intramolecular Hydrogen Bonding and Tautomerism of Acylpyran-2,4- diones, -2,4,6-triones and Acylpyridinediones and Benzanellated Derivatives. Deuterium Isotope Effects on 13C NMR Chemical Shifts.

ChemInform ◽

10.1002/chin.199604045 ◽

2010 ◽

Vol 27 (4) ◽

pp. no-no

Author(s):

P. E. HANSEN ◽

S. BOLVIG ◽

T. KAPPE

Keyword(s):

Hydrogen Bonding ◽

13C Nmr ◽

Chemical Shifts ◽

Isotope Effects ◽

Intramolecular Hydrogen Bonding ◽

Nmr Chemical Shifts ◽

13C Nmr Chemical Shifts ◽

Deuterium Isotope Effects ◽

Intramolecular Hydrogen

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On resonance interactions in methyl 4-X-benzoates and the effect of 2,6-dimethyl substitution. 13C or 17O NMR chemical shifts as effective indicators of π-electron-density distribution?

ARKIVOC ◽

10.3998/ark.5550190.0010.818 ◽

2009 ◽

Vol 2009 (8) ◽

pp. 212-221 ◽

Cited By ~ 4

Author(s):

Massimo Maccagno ◽

Andrea Mele ◽

Roberta Musio ◽

Giovanni Petrillo ◽

Fernando Sancassan ◽

...

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Chemical Shifts ◽

17O Nmr ◽

Nmr Chemical Shifts ◽

Resonance Interactions

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29Si NMR Chemical Shifts of Four- and Five-Membered Organosilacycles: Experimental and Theoretical Studies

Organosilicon Chemistry V ◽

10.1002/9783527619924.ch55 ◽

2008 ◽

pp. 329-333 ◽

Cited By ~ 1

Author(s):

Katja Strohfeldt ◽

Katrin Andres ◽

Rdiger Bertermann ◽

Eric Wack ◽

Martin Kaupp ◽

...

Keyword(s):

Chemical Shifts ◽

29Si Nmr ◽

Theoretical Studies ◽

Nmr Chemical Shifts ◽

Experimental And Theoretical Studies

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