Search Results - "Ignatyev, Igor S"

Vibrational spectra of silatranes and germatranes XM(OCH2CH2)3N (X=F,Cl,H; M=Si,Ge). The problem of the theoretical prediction of condensed phase spectra by Ignatyev, Igor S., Sundius, Tom

“…[Display omitted] ► The vibrational spectra are assigned using scaled force fields. ► Emphasis is placed on the attribution of modes. ► This involves…”
Get full text

An assessment of DFT methods for predicting the thermochemistry of ion-molecule reactions of group 14 elements (Si, Ge, Sn) by Ignatyev, Igor S., Montejo, Manuel, López González, Juan Jesús

“…Experimental mass-spectrometry data on thermochemistry of methide transfer reactions (CH 3 ) 3 M + + M'(CH 3 ) 4 ↔ M(CH 3 ) 4  + (CH 3 ) 3 M' + (M, M' = Si, Ge…”
Get full text

DFT study of the hydrolysis reaction in atranes and ocanes: the influence of transannular bonding by Ignatyev, Igor S., Montejo, Manuel, Rodriguez Ortega, Pilar G., Kochina, Tatiana A., López González, Juan Jesús

“…Thermochemical kinetics of hydrolysis reactions of compounds with transannular intramolecular M…N bonds, i.e., atranes RM(OCH 2 CH 2 ) 3 N and ocanes R 2 M(OCH…”
Get full text

Theoretical study of the mechanisms of the hydrolysis and condensation reactions of silicon and titanium alkoxides: similarities and differences by Ignatyev, Igor S, Montejo, Manuel, López González, Juan Jesús

“…Stationary states for hydrolysis reactions in M(OCH(3))(4) + nH(2)O (M = Si, Ti; n = 1-3) systems are optimized at the B3LYP and MP2 levels with the Wachters…”
Get more information

Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors by Ignatyev, Igor S., Montejo, Manuel, Rodríguez Ortega, Pilar Gema, González, Juan Jesús López

“…DFT (B3LYP and M06L) as well as ab initio (MP2) methods with Dunning cc-pVnZ ( n  = 2,3) basis sets are employed for the study of the binding ability of the…”
Get full text

Bonding in germatranyl cation and germatranes by Ignatyev, Igor S, Sundius, Tom R., Vrazhnov, Dmitriy V., Kochina, Tatiana A., Voronkov, Mikhail G.

“…Stereoelectronic structure of germatranylium ion in comparison with classical three-coordinated cation (RO) 3 Ge + is obtained at the B3LYP/cc-pVDZ level of…”
Get full text

Structure and Vibrational Spectra of Ti(IV) Hydroxides and Their Clusters with Expanded Titanium Coordination. DFT Study by Ignatyev, Igor S, Montejo, Manuel, López González, Juan Jesús

“…Equilibrium structures of H4- n Ti(OH) n (n = 2−4) molecules and the Ti(OH)4 dimer and trimers were optimized at the B3LYP level of theory. Theoretical…”
Get full text

DFT predictions of vibrational spectra of titanium tetramethoxide oligomers and the structure of titanium tetraalkoxides in liquid and solid phases by Ignatyev, Igor S., Montejo, Manuel, López González, Juan Jesús

“…Plausible structures of the titanium tetramethoxide trimer were optimized at the B3LYP/6-31+G * level. From the four types of structures of the Ti 3O 12 cage…”
Get full text

Mechanism of the Catalytic Activity of Nucleophiles in the Stepwise Hydrolysis and Condensation Reactions of Tetramethoxysilane by Ignatyev, Igor S., Montejo, Manuel, López González, Juan Jesús

“…Active ingredients: A model for the simplest hydrolysis reaction is applied to all stages of stepwise hydrolysis and condensation taking place during a sol–gel…”
Get full text

Binuclear Homoleptic Nickel Carbonyls:  Incorporation of Ni−Ni Single, Double, and Triple Bonds, Ni2(CO) x (x = 5, 6, 7) by Ignatyev, Igor S, Schaefer, Henry F, King, R. Bruce, Brown, Shawn T

“…Despite the fact that Ni(CO)4 was discovered more than a century ago, no neutral Ni2(CO) y compound has ever been synthesized in macroscopic amounts. In this…”
Get full text

Rearrangements of [C6H7Si]+ Cations. A Radiochemical and Quantum Chemical Study by Ignatyev, Igor S, Sundius, Tom, Kochina, T. A, Avrorin, V. V, Sinotova, E. N

“…Nucleogenic cations were formed by β-decay of phenylsilane tritiated at ortho- and para-positions of the benzene ring as well as at the silyl group and the…”
Get full text

Dihydrogen and Methane Elimination from Adducts Formed by the Interaction of Carbenium and Silylium Cations with Nucleophiles by Ignatyev, Igor S, Schaefer, Henry F

“…Stationary points for reactions R‘R‘ ‘HX+ + YH → [R‘R‘ ‘X−Y]+ + H2 (I) and R‘(CH3)HX+ + YH → [R‘HX−Y]+ + CH4 (II) (R‘, R‘ ‘ = CH3, H; X = C, Si; Y = CH3O,…”
Get full text

Hydrogen bonding and structure of silanediol dimers and tetramers by Ignatyev, Igor S, Partal, Francisco, González, Juan J.López

“…A new structure of tetrameric silanediols, which was not characterized experimentally before, was predicted by the B3LYP method. It is a cage-like (S 4)…”
Get full text

Effect of the Silyl Substitution on Structure and Vibrational Spectra of Hydrogen-Bonded Networks in Dimers, Cyclic Trimers, and Tetramers by Ignatyev, Igor S, Partal, F, López González, J. J

“…Geometries of the hydrogen bound clusters (ROH) n (n = 1−4, R = H, CH3, and SiH3) are optimized at the B3LYP/DZP+diff level of theory. The reliability of the…”
Get full text

Vibrational spectra of trimethylsilanol: The problem of the assignment of the SiOH group frequencies by Ignatyev, Igor S, Partal, F, López González, J.J, Sundius, Tom

“…The assignment of the SiOH group vibrations of trimethylsilanol, which is still controversial, is proposed. This assignment is based on theoretical B3LYP force…”
Get full text

Role of Hexacoordinated Silicon Intermediates in the Hydrolysis and Racemization Reactions of Silyl Halides by Ignatyev, Igor S, Schaefer, Henry F

“…Potential energy surfaces for systems consisting of SiH3F and SiH3Cl molecules with addition of two water molecules (as a model for neutral hydrolysis), with…”
Get full text

Condensation reactions in silanol–water clusters by Ignatyev, Igor S, Partal, F, López González, J.J

“…Two types of complexes were found in the 2H 3SiOH+ nH 2O ( n=1,2) systems by B3LYP and MP2 methods. Global energy minima correspond to cyclic structures and…”
Get full text

Reply to Comment on “Reactions of Phenyl Cations with Methanol and Methyl Fluoride” by Ignatyev, Igor S, Sundius, Tom

Get full text

Reactions of Phenyl Cations with Methanol and Methyl Fluoride by Ignatyev, Igor S, Sundius, Tom

“…Benzenium ions formed by the interaction of the phenyl cation with methanol and methyl fluoride as well as the transition states for their rearrangement were…”
Get full text

Interaction of simple amino acids (glycine, α-alanine, β-alanine and L-valine) with germatranol hydrate by Ignatyev, Igor S., Lezov, Denis V., Kondratenko, Yulia A., Kochina, Tatyana A.

“…•Germatranyl glycinate, alaninates, and valinate are studied by IR and NMR.•Structures of molecular conformations are optimized by DFT methods.•Two most stable…”
Get full text