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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 88, 1996 - Issue 1
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Original Articles

ab initio calculations of ionic and hydrogen bonding interactions with the OCN-, SCN- and SeCN- anions

P. W. SCHULTZ
Pages 217-246 | Published online: 03 Dec 2010

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Ali Alavi , R. Julian C. Brown, Scott Habershon, Kenneth D. M. Harris & Roy L. Johnston . (2004) Ammonium cyanate: a DFT study of crystal structure, rotational barriers and vibrational spectrum. Molecular Physics 102:9-10, pages 869-876.
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Articles from other publishers (24)

John P. Breen, Laura C. Leibfried, Xiangyu Xing & Michael D. Fayer. (2023) Long-Range Interface Effects in Room Temperature Ionic Liquids: Vibrational Lifetime Studies of Thin Films. The Journal of Physical Chemistry B 127:27, pages 6217-6226.
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Samantha T. Hung, Sean A. Roget, Weizhong Zheng & Michael D. Fayer. (2023) Concentration Dependence of Dynamics and Structure among Hydrated Magnesium Ions: An Ultrafast Infrared Study. The Journal of Physical Chemistry B 127:14, pages 3278-3290.
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Axel Schulz & Jonas Surkau. (2023) Main group cyanides: from hydrogen cyanide to cyanido-complexes. Reviews in Inorganic Chemistry 43:1, pages 49-188.
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Qinqin Yuan, Wenjin Cao, Marat Valiev & Xue-Bin Wang. (2021) Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX – ·Sol (ECX – = NCSe – , AsCSe – , and AsCS – ; Sol = H 2 O, CH 3 CN) . The Journal of Physical Chemistry A 125:18, pages 3928-3935.
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Izar Capel Berdiell, Sarah E. Farmiloe, Rafal Kulmaczewski & Malcolm A. Halcrow. (2019) Molecular squares, coordination polymers and mononuclear complexes supported by 2,4-dipyrazolyl-6 H -1,3,5-triazine and 4,6-dipyrazolylpyrimidine ligands . Dalton Transactions 48:46, pages 17310-17320.
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Sipeng Zheng, Maxime A. Siegler, Olivier Roubeau & Sylvestre Bonnet. (2014) Influence of Selenocyanate Ligands on the Transition Temperature and Cooperativity of bapbpy-Based Fe(II) Spin-Crossover Compounds. Inorganic Chemistry 53:24, pages 13162-13173.
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Sergiy V. Rosokha, Charlotte L. Stern, Alan Swartz & Rory Stewart. (2014) Halogen bonding of electrophilic bromocarbons with pseudohalide anions. Phys. Chem. Chem. Phys. 16:25, pages 12968-12979.
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Zheng Sun, Wenkai Zhang, Minbiao Ji, Robert Hartsock & Kelly J. Gaffney. (2013) Contact Ion Pair Formation between Hard Acids and Soft Bases in Aqueous Solutions Observed with 2DIR Spectroscopy. The Journal of Physical Chemistry B 117:49, pages 15306-15312.
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Zheng Sun, Wenkai Zhang, Minbiao Ji, Robert Hartsock & Kelly J. Gaffney. (2013) Aqueous Mg 2+ and Ca 2+ Ligand Exchange Mechanisms Identified with 2DIR Spectroscopy . The Journal of Physical Chemistry B 117:40, pages 12268-12275.
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Minbiao Ji, Robert W. Hartsock, Zheng Sun & Kelly J. Gaffney. (2011) Interdependence of Conformational and Chemical Reaction Dynamics during Ion Assembly in Polar Solvents. The Journal of Physical Chemistry B 115:39, pages 11399-11408.
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Cassidy Houchins, Daniel Weidinger & Jeffrey C. Owrutsky. (2010) Vibrational Spectroscopy and Dynamics of the Hydrazoic and Isothiocyanic Acids in Water and Methanol. The Journal of Physical Chemistry A 114:24, pages 6569-6574.
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Jeffrey C. Owrutsky, Michael B. Pomfret, David J. Barton & David A. Kidwell. (2008) Fourier transform infrared spectroscopy of azide and cyanate ion pairs in AOT reverse micelles. The Journal of Chemical Physics 129:2.
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Duane A. Friesen, Rodney E. Nashiem & William L. Waltz. (2007) Solvent Effects on the Spectroscopic and Photophysical Properties of the trans -(1,4,8,11-Tetraazacyclotetradecane)diisothiocyanatochromium(III) Ion, trans -[Cr(cyclam)(NCS) 2 ] + . Inorganic Chemistry 46:19, pages 7982-7991.
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Victor Lenchenkov, Chunxing She & Tianquan Lian. (2006) Vibrational Relaxation of CN Stretch of Pseudo-Halide Anions (OCN - , SCN - , and SeCN - ) in Polar Solvents . The Journal of Physical Chemistry B 110:40, pages 19990-19997.
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Kaoru Ohta & Keisuke Tominaga. (2006) Vibrational population relaxation of thiocyanate ion in polar solvents studied by ultrafast infrared spectroscopy. Chemical Physics Letters 429:1-3, pages 136-140.
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Julianna Oláh, Christian Van Alsenoy & Tamás Veszprémi. (2004) NaSCN:  Striking Differences between Its Gas-Phase and Crystal-Phase Structure: A Theoretical Study. The Journal of Physical Chemistry A 108:40, pages 8400-8406.
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Jia-Wen Hu, Guo-Bin Han, Bin Ren, Shi-Gang Sun & Zhong-Qun Tian. (2004) Theoretical Consideration on Preparing Silver Particle Films by Adsorbing Nanoparticles from Bulk Colloids to an Air−Water Interface. Langmuir 20:20, pages 8831-8838.
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Q. Zhong & J.C. Owrutsky. (2004) Vibrational energy relaxation and reorientation of azide ion pairs in DMSO. Chemical Physics Letters 383:1-2, pages 176-180.
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Q. Zhong, A. P. Baronavski & J. C. Owrutsky. (2003) Reorientation and vibrational energy relaxation of pseudohalide ions confined in reverse micelle water pools. The Journal of Chemical Physics 119:17, pages 9171-9177.
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Xiao Li & Andrew A. Gewirth. (2003) Potential-Dependent Reorientation of Thiocyanate on Au Electrodes. Journal of the American Chemical Society 125:38, pages 11674-11683.
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Simon Shun-Wang Leung & Andrew Streitwieser. (1998) Theoretical study of structure of alkali metal cyanates and isocyanates and their related ion pair SN2 reactions. Journal of Computational Chemistry 19:12, pages 1325-1336.
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Scott Kroeker, Klaus Eichele, Roderick E. Wasylishen & James F. Britten. (1997) Cesium-133 NMR Study of CsCd(SCN) 3 :  Relative Orientation of the Chemical Shift and Electric Field Gradient Tensors . The Journal of Physical Chemistry B 101:19, pages 3727-3733.
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Philip W. Schultz, Donald L. Ward, Alexander I. Popov & George E. Leroi. (1996) Nonaxial Hydrogen Bond in the Na + (12-Crown-4) 2 SCN·HOMe Complex . The Journal of Physical Chemistry 100:46, pages 18083-18087.
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Philip W. Schultz, George E. Leroi & Alexander I. Popov. (1996) Solvation of SCN - and SeCN - Anions in Hydrogen-Bonding Solvents . Journal of the American Chemical Society 118:43, pages 10617-10625.
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