DFT calculations of 2,6-dimethylpyrazine (26DMP) and its complex with chloranilic acid (CLA): Comparison to INS, IR and Raman vibration spectra (English)
- New search for: Pawlukojć, A.
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In:
Journal of molecular structure
;
892
, 1
; 261-267
;
2008
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ISSN:
- Article (Journal) / Print
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Title:DFT calculations of 2,6-dimethylpyrazine (26DMP) and its complex with chloranilic acid (CLA): Comparison to INS, IR and Raman vibration spectra
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Contributors:
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Published in:Journal of molecular structure ; 892, 1 ; 261-267
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Publisher:
- New search for: Elsevier
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Place of publication:Amsterdam
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Publication date:2008
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ISSN:
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ZDBID:
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Type of media:Article (Journal)
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Type of material:Print
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Language:English
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- New search for: 535/3615
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Keywords:
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Source:
Table of contents – Volume 892, Issue 1
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Crystal structure and vibrational spectra of BaH4I2O10 ·2H2OHaeuseler, H. et al. | 2008
- 8
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Syntheses, crystal structures, and characterizations of LiM(PO3)4 (M=Y, Dy)Zhao, Dan et al. | 2008
- 13
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Synthesis and characterization of copper(II) and nickel(II) complexes of (9′-fluorene)-spiro-5-dithiohydantoinAhmedova, Anife et al. | 2008
- 20
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The effect of Cu2+ on the interaction between an antitumor drug–mitoxantrone and human serum albuminTian, Ming-Yue et al. | 2008
- 25
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Experimental (FT-IR and FT-Raman spectra) and theoretical (ab initio HF, DFT) study of 2-chloro-5-methylanilineKarabacak, Mehmet et al. | 2008
- 32
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Structure and vibrational assignment of 3-nitro-2,4-pentanedione: A density functional theoretical studyTayyari, Sayyed Faramarz et al. | 2008
- 39
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Synthesis, characterization and investigation of antioxidant activity of cobalt–quercetin complexBirjees Bukhari, S. et al. | 2008
- 47
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Neutron scattering experiments on aqueous sodium chloride solutions and heavy water. Comparison to molecular dynamics and X-ray resultsBouazizi, Salah et al. | 2008
- 53
-
Synthesis and characterization of novel bile-acid – heteroaryl conjugates with N-(2-aminoethyl)amido linkerKoivukorpi, Juha et al. | 2008
- 58
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Crystal structure and magnetic properties of a cyano-bridged bimetallic assembly [CuL4]3[Fe(CN)6]2·2H2O (L4 =3,10-dibutyl-1,3,5,8,10,12-hexaazacyclotetradecane)Shen, Xiao-Ping et al. | 2008
- 63
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Protonation of naphthalene proton sponges containing higher N-alkyl groups. Structural consequences on proton accepting properties and intramolecular hydrogen bondingOzeryanskii, V.A. et al. | 2008
- 68
-
Electronic structure and photoionization mass spectroscopy of methoxycarbonylsulfenyl isocyanate, CH3OC(O)SNCOMa, Chun-Ping et al. | 2008
- 74
-
Vitamin K3 family members – Part II: Single crystal X-ray structures, temperature-induced packing polymorphism, magneto-structural correlations and probable anti-oncogenic candidatureRane, Sandhya et al. | 2008
- 84
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Copper(II) co-ordination polymers with alternating five and six co-ordination geometryBaruah, Jubaraj B. et al. | 2008
- 88
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A trinuclear nickel(II) complex with dissimilar bridges: Synthesis, crystal structure, spectroscopy and magnetismWang, Qing-Lun et al. | 2008
- 93
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The Ho(III) as structural probe for high temperature ionic liquids: RCl3 (R=rare earth)Chrissanthopoulos, A. et al. | 2008
- 103
-
Phosphine oxide adducts of tin(IV) chloride: Experimental NMR and DFT computational studyBen Dhia, M.T. et al. | 2008
- 110
-
Ab initio, DFT, and spectroscopic studies of excited-state structure and dynamics of 9-ethylfluoreneBoo, Bong Hyun et al. | 2008
- 116
-
Study on the interaction between bovine serum albumin and CdTe quantum dots with spectroscopic techniquesLiang, Jiangong et al. | 2008
- 121
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Oxidative study of gabapentin by alkaline hexacyanoferrate(III) in room temperature in presence of catalytic amount of Ru(III) – a mechanistic approachJose, Timy P. et al. | 2008
- 125
-
FT-IR, FT-Raman, NMR spectra, and molecular structure investigation of 2,3-dibromo-N-methylmaleimide: A combined experimental and theoretical studyKarabacak, Mehmet et al. | 2008
- 132
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Synthesis, infrared spectral studies and theoretical calculations of 4-phenyl-4,5-dihydrobenzo[f][1,4]oxazepin-3(2H)-one (thione)Agirbas, Hikmet et al. | 2008
- 140
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Determination of protolytic equilibria for methyl 3-azido-6-iodo-2,3,6-trideoxy-α-d-arabino-hexopyranoside by ab initio and spectrophotometric methodsDąbrowska, Aleksandra et al. | 2008
- 146
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Conformational analysis of trans-[ReO2(pn)2]+ in aqueous solution by NMR and DFT calculationsGancheff, J.S. et al. | 2008
- 151
-
Effect of multilactate chiral part of liquid crystalline molecule on mesomorphic behaviourBubnov, Alexej et al. | 2008
- 158
-
Molecular structure of trans-cinnamaldehyde as determined by gas electron diffraction aided by DFT calculationsEgawa, Toru et al. | 2008
- 163
-
Syntheses, structures and electrochemical properties of two co-crystal copper(II) melamine complexesXu, Li-Feng et al. | 2008
- 168
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Theoretical study on Curcumin: A comparison of calculated spectroscopic properties with NMR, UV–vis and IR experimental dataBenassi, Rois et al. | 2008
- 177
-
1,3,5-Trialkyl-hexahydro-1,3,5-triazines–N-methylenealkylamin- es equilibria. 1H NMR studies in solutionsAdamczyk-Woźniak, Agnieszka et al. | 2008
- 182
-
Four W(Mo)-Cu-S complexes containing N-heterocyclic thiones as linkers: Synthesis, structures and optical propertiesLi, Zhihua et al. | 2008
- 188
-
Studies of the complexes of the 4-cyanophenyl[bis(ethylsulfonyl)]methane and 4-cyanophenyl[bis(benzylsulfonyl)]methane C-acids and TBD and MTBD N-basesBinkowska, Iwona et al. | 2008
- 195
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Molecular structures of two E-azobenzocrown ethersFonari, Marina S. et al. | 2008
- 200
-
Investigation on the interactions between polyurethane and metal chlorideLiu, Xinhai et al. | 2008
- 205
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In situ synthesis, structural characterization and luminescent property of a novel hybrid solid with twofold interpenetrating (4,6)-connected topology [{(Cu4I4)2H2O}{Cu6(mtz)6}] n (Hmtz=3,5-dimethyl-1,2,4-triazole)Fu, Yunlong et al. | 2008
- 210
-
One-pot synthesis and the fluorescent behavior of 4-acetyl-5-methyl-1,2,3-triazole regioisomersKamalraj, V.R. et al. | 2008
- 216
-
Structural and spectroscopic characterization of 2,2′-methylenedi-8-quinolinol dihydrochloride dihydrateZinczuk, J. et al. | 2008
- 220
-
Intriguing assembled structure and properties of a novel dinuclear nickel(II) complex with an axially coordinated azide and methanolIshikawa, Ryuta et al. | 2008
- 225
-
Peak width issues with generalised 2D correlation NMR spectroscopyKirwan, Gemma M. et al. | 2008
- 231
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A novel crystallographic and improved computational study of three ligands of lead ion complexSu, Chia-Ching et al. | 2008
- 239
-
Vibrational behavior of ions included in K2Zn(CrO4)2·2H2O and crystal structure of K2Zn(CrO4)2·2H2O: A new structure type containing kröhnkite-type chainsStoilova, D. et al. | 2008
- 246
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Molecular association via halogen bonding and other weak interactions in the crystal structures of 11-bromo-12-oxo-5β-cholan derivativesSalunke, Deepak B. et al. | 2008
- 254
-
Experimental and theoretical investigation of first hyperpolarizability in aminophenolsFranzen, P.L. et al. | 2008
- 261
-
DFT calculations of 2,6-dimethylpyrazine (26DMP) and its complex with chloranilic acid (CLA): Comparison to INS, IR and Raman vibration spectraPawlukojć, A. et al. | 2008
- 268
-
Open framework complex constructed from polyoxometalate and dinuclear Cu–phenanthrolineWang, Tao et al. | 2008
- 272
-
Supramolecular 2D and 3D frameworks based on 1-amino-2-phenylethane-1,1-diphosphonic acidPan, Ling-ling et al. | 2008
- 278
-
Syntheses, crystal structures and photoluminescence of two new pyrazinecarboxylate-based cadmium(II) coordination polymersChen, Lan-Fen et al. | 2008
- 283
-
1D zigzag chain and 0D monomer Cd(II)-Zn(II) compounds based on flexible phenylenediacetic ligand: Synthesis, crystal structures and fluorescent propertiesYang, Fang et al. | 2008
- 289
-
Fourier transform infrared and FT-Raman spectral analysis and ab initio calculations for 4-chloro-2-methylaniline and 4-chloro-3-methylanilineArjunan, V. et al. | 2008
- 300
-
Conformational and electronic interaction studies of some p-substituted α-methylsulfonyl-α-diethoxyphosphorylacetophenonesReis, Adriana Karla C.A. et al. | 2008
- 305
-
Intermolecular interactions investigation of nickel(II) and zinc(II) salts of ortho-sulfobenzoic acid by X-ray diffraction and vibrational spectraChagas, Luciano H. et al. | 2008
- 311
-
FT-IR spectroscopic investigation of some Hofmann type complexes: M(2-(1-Cyclohexenyl)ethylamine)2Ni(CN)4 (M=Ni, Co)İzgi, Tekin et al. | 2008
- 316
-
A new ligand for the formation of a 3D structure by C–H···O, O–H···O hydrogen-bonds and π–π interactionsZhou, Hong-Ping et al. | 2008
- 320
-
DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalystGao, Hongwei et al. | 2008
- 325
-
Structural studies of pyrido[1,2-c]pyrimidine derivatives by 13C CPMAS NMR, X-ray diffraction and GIAO-DFT calculationsPisklak, Maciej et al. | 2008
- 331
-
Skeletal vibrations in CoZSM-5 affected by adsorbed molecules and reduction-oxidation of Co speciesGóra-Marek, Kinga et al. | 2008
- 336
-
Theoretical study of the asymmetric phase-transfer mediated epoxidation of chalcone catalyzed by chiral crown ethers derived from monosaccharidesMakó, Attila et al. | 2008
- 343
-
The Chapman-type rearrangement in pseudosaccharins: The case of 3-(methoxy)-1,2-benzisothiazole 1,1-dioxideKaczor, A. et al. | 2008
- 353
-
Molecular structure of hydrated complex of 1,4-dimethylpiperazine di-betaine with l-tartaric acidDega-Szafran, Z. et al. | 2008
- 360
-
Stereochemical and electronic interaction studies of some N-methoxy-N-methyl-2-[(4′-substituted)phenylsulfinyl]- propanamidesOlivato, Paulo R. et al. | 2008
- 373
-
Molecular structure and conformation of phenylacetyl chloride as obtained by gas-phase electron diffraction and theoretical calculationsAarset, Kirsten et al. | 2008
- 378
-
Effect of solvent influence on J-aggregate of tetra-p-hydroxyphenylporphyrin (THPP) under different pHGuo, Xi ming et al. | 2008
- 384
-
Vibrational study of thiophene and its solvation in two polar solvents, DMSO and methanol by Raman spectroscopy combined with ab initio and DFT calculationsSingh, Dheeraj K. et al. | 2008
- 392
-
Investigation of magnetic properties of various complexes prepared as contrast agents for MRIYurt, Ayşegül et al. | 2008
- 398
-
Conformation and conformational exchange of Olopatadine hydrochlorideLei, Lian-di et al. | 2008
- 402
-
Spectroscopic studies on the complexation of some transition metals with Chloramphenicol drugEl-Wahed, M.G.Abd et al. | 2008
- 414
-
Cocrystals of Kemp’s triacid. Part III: Structure of hydrogen-bonded complex of Kemp’s triacid with 1,1,3,3-tetramethylguanidine studied by X-ray and FT-IR methodsHuczyński, Adam et al. | 2008
- 420
-
Synthesis, structures and luminescence of three coordination polymers constructed from rigid 1,3,5-benzenetricarboxylic acid and flexible bis(imidazol-1-ylmethyl)-benzeneZhu, Shourong et al. | 2008
- 427
-
Solid state coordination chemistry of copper(II) lactate complexes with the twisted ligands 4,4′-dipyridyldisulfide and bis(4-pyridylthio)methaneCarballo, Rosa et al. | 2008
- 433
-
On the solid state inclusion of tetrabutylammonium cation in the imidazolium-trifluoromethanesulfonate H-bonds network observed in ionic co-crystalsLeclercq, Loïc et al. | 2008
- 438
-
Secondary thioamide group deformations in different surroundings: The case of intramolecular NH···N hydrogen bond – An X-ray study combined with theoretical calculationsBorowiak, Teresa et al. | 2008
- 446
-
Conformational studies of hexapeptides containing two dehydroamino acid residues in positions 3 and 5 in peptide chainLatajka, Rafal et al. | 2008
- 452
-
Second sphere coordination in anion binding: Synthesis, characterization of [Co(phen)2CO3]X·nH2O where X= o-nitrophenolate(onp), p-nitrophenolate(pnp), 2,4-dinitrophenolate(dnp), 2,4,6-trinitrophenolate(tnp) and single crystal X-ray structures of [Co(phen)2CO3](onp)·2H2O and [Co(phen)2CO3](dnp)·4.5H2OSingh, Ajnesh et al. | 2008
- 461
-
Differential encapsulation of trans-2-[4-(dimethylamino)styryl] benzothiazole in cyclodextrin hosts: Application towards nanotubular suprastructure formationPurkayastha, Pradipta et al. | 2008
- 466
-
Preparation and structural elucidation of (−)-tetrahydroberberine-(+)-2,3-di(p-toluyl) tartaric acid complexGao, Jin-Ming et al. | 2008
- 470
-
The synthesis and structural studies of a new Kemp’s triacid oxaalkyl ester and its complexes with Li+, Na+ and K+ cationsPrzybylski, Piotr et al. | 2008
- 477
-
Theoretical DFT, vibrational and structural characterization of 1-propenyl-2-methylbenzimidazole and its isomersInfante-Castillo, Ricardo et al. | 2008
- 485
-
Synthesis, DNA-binding and DNA-photocleavage properties of ruthenium(II) mixed-polypyridyl complex [Ru(tbz)2(dppz)]2+Shi, Hui-Jie et al. | 2008
- 490
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Synthesis and self-assembly of novel hydrazide derivatives containing multi-alkoxy chains with different lengthsZhang, Xiao-bing et al. | 2008
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Editorial board| 2008