Structure of 1:1 complex of 1-naphthylmethyl ester of monensin A with sodium perchlorate studied by X-ray, FT-IR and ab initio methods

2012 ◽  
Vol 1030 ◽  
pp. 131-137 ◽  
Author(s):  
Adam Huczyński ◽  
Jan Janczak ◽  
Bogumil Brzezinski
Keyword(s):  
Ab Initio ◽  
Sodium Perchlorate ◽  
Ab Initio Methods ◽  
X Ray ◽  
Ft Ir ◽  
Monensin A

Structure of 1-methylpyridinium-4-carboxylate monohydrate studied by X-ray, FT-IR, Raman, NMR and ab initio methods

2007 ◽  
Vol 844-845 ◽  
pp. 140-156 ◽  
Author(s):  
M. Szafran ◽  
E. Bartoszak-Adamska ◽  
J. Koput ◽  
Z. Dega-Szafran
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
X Ray ◽  
Ft Ir

Structural characterization of β-2′-pyridylaminocrotonoyl-2-pyridylamide by ESI-MS, NMR, single crystal X-ray analysis and ab initio methods

2003 ◽  
Vol 654 (1-3) ◽  
pp. 61-69 ◽  
Author(s):  
Borys Ośmiałowski ◽  
Katri Laihia ◽  
Elina Virtanen ◽  
Maija Nissinen ◽  
Erkki Kolehmainen ◽  
...  
Keyword(s):  
Single Crystal ◽  
Ab Initio ◽  
Structural Characterization ◽  
Ab Initio Methods ◽  
X Ray ◽  
Esi Ms

Structural investigation of a new complex of N-allylamide of Monensin A with strontium perchlorate using X-ray, FT-IR, ESI MS and semiempirical methods

2011 ◽  
Vol 995 (1-3) ◽  
pp. 20-28 ◽  
Author(s):  
Adam Huczyński ◽  
Daniel Łowicki ◽  
Małgorzata Ratajczak-Sitarz ◽  
Andrzej Katrusiak ◽  
Bogumil Brzezinski
Keyword(s):  
Structural Investigation ◽  
Semiempirical Methods ◽  
X Ray ◽  
Esi Ms ◽  
Ft Ir ◽  
Monensin A

Structure of 2-cyano-4-phenyl-glutarimide studied by X-ray diffraction, vibrational spectroscopy and ab initio methods

1998 ◽  
Vol 471 (1-3) ◽  
pp. 49-56 ◽  
Author(s):  
Dariusz C. Bieńko ◽  
Danuta Michalska ◽  
José I. Borrell ◽  
Jordi Teixidó ◽  
Josep L. Matallana ◽  
...  
Keyword(s):  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Ab Initio Methods ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals Thermal expansion of Pd-based metallic glasses by ab initio methods and high energy X-ray diffraction

2017 ◽  
Vol 7 (1) ◽  
Author(s):  
Simon Evertz ◽  
Denis Music ◽  
Volker Schnabel ◽  
Jozef Bednarcik ◽  
Jochen M. Schneider
Keyword(s):  
Thermal Expansion ◽  
Ab Initio ◽  
Metallic Glasses ◽  
High Energy ◽  
Ab Initio Methods ◽  
X Ray Diffraction ◽  
X Ray

scholarly journals X-ray absorption of liquid water by advanced ab initio methods

2017 ◽  
Vol 96 (10) ◽  
Author(s):  
Zhaoru Sun ◽  
Mohan Chen ◽  
Lixin Zheng ◽  
Jianping Wang ◽  
Biswajit Santra ◽  
...  
Keyword(s):  
Ab Initio ◽  
Liquid Water ◽  
Ab Initio Methods ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Conformational study of lanthanide(III) complexes of N-(2-salicylaldiminatobenzyl)-1-aza-18-crown-6 by using X-ray and ab initio methods

Polyhedron ◽  
2008 ◽  
Vol 27 (5) ◽  
pp. 1415-1422 ◽  
Author(s):  
Marina González-Lorenzo ◽  
Carlos Platas-Iglesias ◽  
Marta Mato-Iglesias ◽  
David Esteban-Gómez ◽  
Andrés de Blas ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Methods ◽  
Conformational Study ◽  
X Ray

Synthesis, Structure, Spectroscopic Studies And Ab-Initio Calculations On First Hyperpolarizabilities Of N,N’-Bis(2-Hydroxy-1-Naphthylmethylidene)- 1-Methyl-1,2-Diaminoethane-N,N’,O,O’-Copper(Ii)

2006 ◽  
Vol 61 (8) ◽  
pp. 968-974 ◽  
Author(s):  
Asli Karakaş ◽  
Ayhan Elmali ◽  
Hüseyin Ünver ◽  
Hulya Kara ◽  
Yasemin Yahsi
Keyword(s):  
Ab Initio ◽  
Quantum Chemical ◽  
Dipole Moments ◽  
Spectroscopic Studies ◽  
Computational Results ◽  
X Ray Diffraction ◽  
Electric Dipole Moments ◽  
X Ray ◽  
Zero Values ◽  
Ft Ir

N,N’-Bis(2-hydroxy-1-naphthylmethylidene)-1-methyl-1,2-diaminoethane-N,N’,O,O’-copper(II) has been synthesized, and characterized by FT-IR and UV/vis spectroscopies. Its crystal structure has been determined by X-ray diffraction analysis. The maximum absorption wavelengths recorded by linear optical experiments are estimated in the UV region to be shorter than 450 nm, showing good optical transparency to the visible light. It may thus possess first hyperpolarizabilities with non-zero values for nonlinear optical (NLO) applications. Ab-initio quantum chemical calculations of the electric dipole moments (μ) and the first static hyperpolarizabilities (β ) were carried out. The computational results suggest that the complex may indeed have microscopic NLO behavior with non-zero values

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