Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solution (Englisch)
- Neue Suche nach: Golius, Anastasiia
- Neue Suche nach: Gorb, Leonid
- Neue Suche nach: Michalkova Scott, Andrea
- Neue Suche nach: Hill, Frances C.
- Neue Suche nach: Felt, Deborah
- Neue Suche nach: Larson, Steven
- Neue Suche nach: Ballard, John
- Neue Suche nach: Leszczynski, Jerzy
- Neue Suche nach: Golius, Anastasiia
- Neue Suche nach: Gorb, Leonid
- Neue Suche nach: Michalkova Scott, Andrea
- Neue Suche nach: Hill, Frances C.
- Neue Suche nach: Felt, Deborah
- Neue Suche nach: Larson, Steven
- Neue Suche nach: Ballard, John
- Neue Suche nach: Leszczynski, Jerzy
In:
Structural Chemistry
;
26
, 5
;
1273-1280
;
2015
- Aufsatz (Zeitschrift) / Elektronische Ressource
-
Titel:Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solution
-
Beteiligte:Golius, Anastasiia ( Autor:in ) / Gorb, Leonid ( Autor:in ) / Michalkova Scott, Andrea ( Autor:in ) / Hill, Frances C. ( Autor:in ) / Felt, Deborah ( Autor:in ) / Larson, Steven ( Autor:in ) / Ballard, John ( Autor:in ) / Leszczynski, Jerzy ( Autor:in )
-
Erschienen in:Structural Chemistry ; 26, 5 ; 1273-1280
-
Verlag:
- Neue Suche nach: Springer US
-
Erscheinungsort:New York
-
Erscheinungsdatum:06.10.2015
-
Format / Umfang:8 pages
-
ISSN:
-
DOI:
-
Medientyp:Aufsatz (Zeitschrift)
-
Format:Elektronische Ressource
-
Sprache:Englisch
-
Schlagwörter:
-
Datenquelle:
Inhaltsverzeichnis – Band 26, Ausgabe 5
Zeige alle Jahrgänge und Ausgaben
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
- 1163
-
Introduction: Magdolna Hargittai—ScientistKovács, Attila / Nyulászi, László et al. | 2015
- 1165
-
For the M. Hargittai issueHoffmann, Roald et al. | 2015
- 1167
-
Magdolna Hargittai’s inorganic structuresHargittai, Istvan et al. | 2015
- 1179
-
Structure, bonding, relativistic effects, and dispersion in the group 12 dihalide ($ MX_{2} $)3 clusters, with lessons from the extended solidsDonald, Kelling J. / Stewart, John / Guarino, Matthew et al. | 2015
- 1197
-
Effect of vibronic interactions on molecular structures determined by gas electron diffractionIschenko, Anatoly A. et al. | 2015
- 1229
-
Singlet–triplet competition in the low-lying energy states of $ C_{4} $$ O_{4−n} $$ S_{n} $ (n = 1–3) moleculesVarga, Zoltan / Truhlar, Donald G. et al. | 2015
- 1241
-
Molecular structure and internal rotation of $ CH_{2} $Cl group of chloropropanone oxime: gas electron diffraction, microwave spectroscopy, and quantum chemical calculation studiesKuze, Nobuhiko / Watado, Takashi / Takahashi, Yuri / Sakaizumi, Takeshi / Ohashi, Osamu / Kiuchi, Minako / Iijima, Kinya et al. | 2015
- 1259
-
Transmission of electronic substituent effects along polyenic chains: a quantum chemical study based on structural variation and π-charge distributionCampanelli, Anna Rita / Domenicano, Aldo et al. | 2015
- 1273
-
Computational study of nitroguanidine (NQ) tautomeric properties in aqueous solutionGolius, Anastasiia / Gorb, Leonid / Michalkova Scott, Andrea / Hill, Frances C. / Felt, Deborah / Larson, Steven / Ballard, John / Leszczynski, Jerzy et al. | 2015
- 1281
-
Computational study of NTO (5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one) tautomeric properties in aqueous solutionGolius, Anastasiia / Gorb, Leonid / Michalkova Scott, Andrea / Hill, Frances C. / Leszczynski, Jerzy et al. | 2015
- 1287
-
‘Lanthanide contraction’ in [Ln(BTP)3]($ CF_{3} $$ SO_{3} $)3 complexesKovács, Attila / Apostolidis, Christos / Walter, Olaf / Lindqvist-Reis, Patric et al. | 2015
- 1297
-
Typical surface segments of diamond-core carbon nanoparticlesNovakovskaya, Yulia V. / Vorontsov, Alexander V. et al. | 2015
- 1309
-
Theoretical investigation of NpC, $ NpC_{2} $ and $ NpC_{4} $ moleculesPogány, Peter / Kovács, Attila et al. | 2015
- 1323
-
Synthesis and structure of stable water-soluble phosphonium alkanoate zwitterions derived from 1,3,5-triaza-7-phosphaadamantaneUdvardy, Antal / Purgel, Mihály / Szarvas, Tímea / Joó, Ferenc / Kathó, Ágnes et al. | 2015
- 1335
-
Why do N-heterocyclic carbenes and silylenes activate white phosphorus differently?Szilvási, Tibor / Veszprémi, Tamás et al. | 2015
- 1343
-
En route formation of ion pairs at the ionic liquid–vacuum interfaceMalberg, Friedrich / Hollóczki, Oldamur / Thomas, Martin / Kirchner, Barbara et al. | 2015
- 1351
-
Edge modification of PAHs: the effect of embedded heterocycles on the aromaticity patternSzűcs, Rózsa / Bouit, Pierre-Antoine / Hissler, Muriel / Nyulászi, László et al. | 2015
- 1359
-
Regioselectivity of the interaction of temozolomide with borane and boron trifluorideKasende, Okuma Emile / Muya, Jules Tshishimbi / Scheiner, Steve et al. | 2015
- 1367
-
Unified picture for the conformation and stabilization of the O-glycosidic linkage in glycopeptide model structuresMezei, Pál D. / Csonka, Gábor I. et al. | 2015
- 1377
-
Structural characterization of dinuclear gold(I) diphosphine complexes with anion-triggered luminescenceBaranyai, Péter / Marsi, Gábor / Hamza, Andrea / Jobbágy, Csaba / Deák, Andrea et al. | 2015
- 1389
-
Opposite effect of $ Ca^{2+} $/$ Mg^{2+} $ ions on the aggregation of native and precursor-derived $ Aβ_{42} $Bogár, Ferenc / Simon, Dóra / Bozsó, Zsolt / Janáky, Tamás / Veszelka, Szilvia / Tóth, Andrea E. / Deli, Mária A. / Borics, Attila / Násztor, Zoltán / Gyebrovszki, Andrea et al. | 2015
- 1405
-
How membrane proteins work giving autonomous traverse pathways?Kardos, Julianna / Héja, László et al. | 2015
- 1411
-
Accurate modeling of cation–π interactions in enzymes: a case study on the CDPCho:phosphocholine cytidylyltransferase complexLábas, Anikó / Krámos, Balázs / Bakó, Imre / Oláh, Julianna et al. | 2015
- 1425
-
Exploring the role of the phage-specific insert of bacteriophage Φ11 dUTPaseNyíri, Kinga / Papp-Kádár, Veronika / Szabó, Judit E. / Németh, Veronika / Vértessy, Beáta G. et al. | 2015
- 1433
-
The kernel energy method (KEM) delivers fast and accurate QTAIM electrostatic charge for atoms in large moleculesHuang, Lulu / Matta, Cherif / Massa, Lou et al. | 2015
- 1443
-
Structure and energetical properties of metal pivalate chelates M(piv)3 (M = Al, Ga, In, Tl) by DFT calculationsPimenov, O. A. / Zhabanov, Yu. A. / Pogonin, A. E. / Blomeyer, S. / Puchkov, B. V. et al. | 2015
- 1451
-
Combined gas electron diffraction/mass spectrometric study of beryllium diiodide assisted by quantum chemical calculations: structure and thermodynamics of beryllium dihalidesShlykov, Sergey A. / Zhabanov, Yuriy A. / Giricheva, Nina I. / Girichev, Anton G. / Girichev, Georgiy V. et al. | 2015
- 1459
-
Substituent effect on the properties of pyridine-N-oxidesBelova, Natalya V. / Giricheva, Nina I. / Fedorov, Mikhail S. et al. | 2015
- 1467
-
Structural characterization of a complex derived from lead(II) perchlorate and acridono-18-crown-6 etherNémeth, Tamás / Golcs, Ádám / Leveles, Ibolya / Tóth, Tünde / Vértessy, Beáta G. / Huszthy, Péter et al. | 2015
- 1473
-
Equilibrium molecular structure of benzamide from gas-phase electron diffraction and theoretical calculationsKolesnikova, Inna N. / Hargittai, István / Shishkov, Igor F. et al. | 2015
- 1481
-
Benchmark study of molecules with large-amplitude ring-twisting motion: accurate equilibrium structure of succinic anhydride from gas electron diffraction data and coupled-cluster computationsVogt, Natalja / Altova, Ekaterina P. / Ksenafontov, Denis N. / Rykov, Anatolii N. et al. | 2015
- 1489
-
Determination of the molecular structure of gaseous proline by electron diffraction, supported by microwave and quantum chemical dataBelyakov, Alexander V. / Gureev, Maxim A. / Garabadzhiu, Alexander V. / Losev, Vitalii A. / Rykov, Anatolii N. et al. | 2015
- 1501
-
Molecular structure and conformational properties of N-cyclohexylpiperidine as studied by gas-phase electron diffraction, mass spectrometry, IR spectroscopy and quantum chemical calculationsShlykov, Sergey A. / Phien, Tran D. / Gao, Yan / Weber, Peter M. et al. | 2015
- 1513
-
Gas-phase electron diffraction from laser-aligned moleculesYang, Jie / Centurion, Martin et al. | 2015
- 1521
-
Combined gas-phase electron diffraction/mass spectrometry and DFT study of the molecular structure of zinc(II) etioporphyrin-IITverdova, Natalya V. / Pogonin, Alexander E. / Ischenko, Anatoly A. / Rumyantseva, Valentina D. / Koifman, Oscar I. / Giricheva, Nina I. / Girichev, Georgiy V. et al. | 2015
- 1531
-
Gas-phase structure and conformations of copper(II) 2,9,16,23-tetra-tert-butyl phthalocyaninePimenov, Oleg A. / Giricheva, Nina I. / Blomeyer, Sebastian / Mayzlish, Vladimir E. / Mitzel, Norbert W. / Girichev, Georgiy V. et al. | 2015
- 1543
-
Conformations of methylbenzenesulfonate and its substituted derivatives: gas-phase electron diffraction versus vibrational spectroscopyGiricheva, Nina I. / Fedorov, Mikhail S. / Girichev, Georgiy V. et al. | 2015
- 1555
-
Ni(II) complex with sarcosine derived from in situ generated ligand: structural, spectroscopic, and DFT studiesFałtynowicz, Hanna / Daszkiewicz, Marek / Wysokiński, Rafał / Adach, Anna / Cieślak-Golonka, Maria et al. | 2015
- 1565
-
Selenium- and tellurium-bridged heteromerous overcrowded bistricyclic aromatic enes with central six-member and seven-member ringsLevy, Amalia / Cohen, Shmuel / Pogodin, Sergey / Agranat, Israel et al. | 2015
- 1585
-
Encapsulation of monomers, homodimers and heterodimers of amides and carboxylic acids in three non-covalent assembliesTzeli, Demeter / Petsalakis, Ioannis D. / Theodorakopoulos, Giannoula / Rebek, Julius et al. | 2015
- 1603
-
Structure, spectroscopy, and thermal decomposition of 5-chloro-1,2,3,4-thiatriazole: a He I photoelectron, infrared, and quantum chemical studyPasinszki, Tibor / Dzsotján, Dániel / Vass, Gábor / Guillemin, Jean-Claude et al. | 2015
- 1611
-
Symmetry-controlled rearrangements in Piedfort Units (PU) of 2,4,6-triaryloxy-1,3,5-triazinesBombicz, Petra / Báthori, Nikoletta B. / Kálmán, Alajos et al. | 2015
- 1621
-
Which halogen is the strongest oxidant? A study with systematics and surprisesPonikvar-Svet, Maja / Zeiger, Diana N. / Liebman, Joel F. et al. | 2015
- 1629
-
Enthalpy of formation of guanidine and its amino and nitro derivativesDorofeeva, Olga V. / Ryzhova, Oxana N. / Sinditskii, Valery P. et al. | 2015
- 1641
-
Synthesis and structure of tritylium saltsHinz, Alexander / Labbow, René / Reiß, Fabian / Schulz, Axel / Sievert, Katharina / Villinger, Alexander et al. | 2015
- 1651
-
IR spectra of nitrobenzene and nitrobenzene-15N in the gas phase, ab initio analysis of vibrational spectra and reliable force fields of nitrobenzene and 1,3,5-trinitrobenzene. Investigation of equilibrium geometry and internal rotation in these simplest aromatic nitro compounds with one and three rotors by means of electron diffraction, spectroscopic, and quantum chemistry dataKhaikin, Leonid S. / Kochikov, Igor V. / Grikina, Olga E. / Tikhonov, Denis S. / Baskir, Esfir G. et al. | 2015
- 1689
-
Computational studies of π–π interactions in dimers of heterosubstituted sumanenesKarunarathna, A. A. S. / Saebo, S. et al. | 2015
- 1697
-
A personal history of structural chemistryBartell, Lawrence et al. | 2014
- 1703
-
Application of quantum chemistry for the interpretation of vibrational spectraBilles, Ferenc / Ziegler, Ildikó / Mikosch, Hans et al. | 2015
- 1715
-
Design of a structural database for homoleptic transition metal complexesFernández-Valparís, Javier / Alvarez, Santiago et al. | 2015
- 1725
-
New features in the MOGADOC databaseVogt, Jürgen / Vogt, Natalja / Rudert, Rainer / Popov, Evgeny / Schlagenhauf, Sabine / Deutzmann, Karola / Kramer, Rüdiger et al. | 2015
- 1729
-
Interplay of thermochemistry and Structural Chemistry, the journal (Volume 25, 2014, Issues 5–6) and the disciplinePonikvar-Svet, Maja / Zeiger, Diana N. / Liebman, Joel F. et al. | 2015