Format
Sort by

Send to

Choose Destination

Links from PubMed

Items: 1 to 20 of 109

1.

Matrix isolation infrared and DFT study of the trimethyl phosphite-hydrogen chloride interaction: hydrogen bonding versus nucleophilic substitution.

Ramanathan N, Kar BP, Sundararajan K, Viswanathan KS.

J Phys Chem A. 2012 Dec 13;116(49):12014-23. doi: 10.1021/jp306961m. Epub 2012 Dec 4.

PMID:
23163609
2.

Dimethoxymethane-hydrogen chloride interaction: gas phase versus low-temperature behavior studied using matrix isolation infrared and density functional theory methods.

Sundararajan K, Ramanathan N.

J Phys Chem A. 2013 Mar 21;117(11):2347-57. doi: 10.1021/jp400332v. Epub 2013 Mar 8.

PMID:
23431963
3.

Evidence for phosphorus bonding in phosphorus trichloride-methanol adduct: a matrix isolation infrared and ab initio computational study.

Joshi PR, Ramanathan N, Sundararajan K, Sankaran K.

J Phys Chem A. 2015 Apr 9;119(14):3440-51. doi: 10.1021/jp511156d. Epub 2015 Mar 25.

PMID:
25772403
4.

Experimental evidence for blue-shifted hydrogen bonding in the fluoroform-hydrogen chloride complex: a matrix-isolation infrared and ab initio study.

Gopi R, Ramanathan N, Sundararajan K.

J Phys Chem A. 2014 Jul 24;118(29):5529-39. doi: 10.1021/jp503718v. Epub 2014 Jul 14.

PMID:
24979667
5.

Interaction in the ternary complexes of HNO3···HCl···H2O: a theoretical study on energetics, structure, and spectroscopy.

Balcı FM, Uras-Aytemiz N.

J Phys Chem A. 2011 Jun 16;115(23):5943-54. doi: 10.1021/jp1103577. Epub 2011 Mar 16.

PMID:
21410276
6.

Conformations of trimethyl phosphite: a matrix isolation infrared and ab initio study.

Ramanathan N, Sundararajan K, Kar BP, Viswanathan KS.

J Phys Chem A. 2011 Sep 8;115(35):10059-68. doi: 10.1021/jp205368k. Epub 2011 Aug 16.

PMID:
21786743
7.

Hydrogen bonding interactions in PN...HX complexes: DFT and ab initio studies of structure, properties and topology.

Varadwaj PR.

J Mol Model. 2010 May;16(5):965-74. doi: 10.1007/s00894-009-0603-1. Epub 2009 Oct 23.

PMID:
19851795
8.

Trimethyl phosphate-acetylene interaction: a matrix-isolation infrared and ab initio study.

Sundararajan K, Vidya V, Sankaran K, Viswanathan KS.

Spectrochim Acta A Mol Biomol Spectrosc. 2000 Sep;56A(10):1855-67.

PMID:
10989877
9.

Nonadditive effects in the mixed trimers of HCl and methanethiol.

Balci M, Boylu O, Uras-Aytemiz N.

J Chem Phys. 2007 Jun 28;126(24):244308.

PMID:
17614550
10.

Density functional and Møller-Plesset studies of cyclobutanone[...]HF and [...]HCl complexes.

Hooshyar H, Rahemi H, Akhbari Shad MH, Khezri B.

J Mol Model. 2009 May;15(5):525-36. doi: 10.1007/s00894-008-0364-2. Epub 2008 Dec 17.

PMID:
19089471
11.

Non-covalent C-Cl…π interaction in acetylene-carbon tetrachloride adducts: Matrix isolation infrared and ab initio computational studies.

Ramanathan N, Sundararajan K, Vidya K, Jemmis ED.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Mar 15;157:69-78. doi: 10.1016/j.saa.2015.12.016. Epub 2015 Dec 17.

PMID:
26722673
12.

Kinetic isotope effects for Cl + CH4 ⇌ HCl + CH3 calculated using ab initio semiclassical transition state theory.

Barker JR, Nguyen TL, Stanton JF.

J Phys Chem A. 2012 Jun 21;116(24):6408-19. doi: 10.1021/jp212383u. Epub 2012 Feb 22.

PMID:
22295940
13.

Gas-phase and Ar-matrix SQM scaling factors for various DFT functionals with basis sets including polarization and diffuse functions.

Fábri C, Szidarovszky T, Magyarfalvi G, Tarczay G.

J Phys Chem A. 2011 May 12;115(18):4640-9. doi: 10.1021/jp201907y. Epub 2011 Apr 15.

PMID:
21495661
14.
15.

A comparative study of some red- and blue-shifted linear H-bonded complexes of N2.

McDowell SA.

J Comput Chem. 2008 Jan 30;29(2):298-305.

PMID:
17573674
16.

Ion-orbital coupling in Car-Parrinello calculations of hydrogen-bond vibrational dynamics: case study with the NH3-HCl dimer.

Ong SW, Lee BX, Kang HC.

J Chem Phys. 2011 Sep 14;135(10):104107. doi: 10.1063/1.3633273.

PMID:
21932876
17.

Density functional study of S(N) 2 substitution reactions for CH(3) Cl + CX(1) X(2•-) (X(1) X(2) = HH, HF, HCl, HBr, HI, FF, ClCl, BrBr, and II).

Liang JX, Geng ZY, Wang YC.

J Comput Chem. 2012 Mar 5;33(6):595-606. doi: 10.1002/jcc.21972. Epub 2012 Jan 13.

PMID:
22241464
18.
19.

An ab initio quantum mechanical charge field molecular dynamics simulation of a dilute aqueous HCl solution.

Kritayakornupong C, Vchirawongkwin V, Rode BM.

J Comput Chem. 2010 Jun;31(8):1785-92. doi: 10.1002/jcc.21469.

PMID:
20020473
Items per page

Supplemental Content

Write to the Help Desk