Geometry, chemical bonding, and electronic spectra of Si(n) and Si(n)-glycine (n = 3-5) complexes.
نویسندگان
چکیده
Structures and spectra are calculated for Si(n) and Si(n)-Gly (n = 3-5) complexes. Relative stability differences of Gly conformers are magnified by interactions with the Si(n) cluster, so that one conformer of Si(n)-Gly is stabilized. Significant charge transfer occurs from the amino group in Gly to a Si atom in the cluster. Interactions with Gly are predicted to shift the excitation energies of Si(n) significantly to the blue to 2.1-2.7 eV, although they are still lower than in a Si cluster passivated by hydrogen.
منابع مشابه
Ab Initio Quantum Chemical Studies of 15N and 13C NMR Shielding Tensors in Serine and Complexes of Serine- nH2O: Investigation on Strength of the CαH…O Hydrogen bonding in the Amino Acid Residue.
In this paper, the hydrogen bonding (HB) effects on the NMR chemical shifts of selected atoms in serineand serine-nH2O complexes (from one to ten water molecules) have been investigated with quantummechanical calculations of the 15N and 13C tensors. Interaction with water molecules causes importantchanges in geometry and electronic structure of serine.For the compound studied, the most importan...
متن کاملTheoretical Investigation of Hyper-coordinate Planar Si Clusters in [SiMnHn]q (M = Cu, Ni and n = 4, 5, 6)
In this study, the geometries of the [SiNinHn]q and [SiCunHn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using Density FunctionalTheory (DFT) at B3LYP/6-311+G (3df, p) computational level and then their thermodynamicstability were investigated b...
متن کاملAssignment of photoelectron spectra of silatranes: first ionization energies and the nature of the dative Si←N contact.
The problematic experimental photoelectron spectra of fluoro- and ethoxy-silatranes, XSi[OCH2CH2]3N (X = F and OEt), were assigned using theoretical spectra obtained by combining the OVGF//CCSD vertical ionization energies with the vibrational widths of the electronic transitions (linear vibronic coupling formalism, LVC). Taking into account the overlapping of the silatrane bands with the bands...
متن کاملVibrational spectra and structures of bare and Xe-tagged cationic Si(n)O(m)⁺ clusters.
Vibrational spectra of Xe-tagged cationic silicon oxide clusters Si(n)O(m)(+) with n = 3-5 and m = n, n ± 1 in the gas phase are obtained by resonant infrared multiple photon dissociation (IRMPD) spectroscopy and density functional theory calculations. The Si(n)O(m)(+) clusters are produced in a laser vaporization ion source and Xe complexes are formed after thermalization to 100 K. The cluster...
متن کاملThe Kinetics and Mechanism of Oxidation of the N-Substituted Urea-Titanium (III) Complexes by Iodine (AS I-3) in Ethanol and Acetonitrile
The oxidation of complexes of Ti(III), (TiL6)3+ (L=ur, Meur, DMeur, DEture, N-Bu-ur, and Phur), by iodine as I3- in ethanol and acetonitrile solutions, appears to proceed as a second order reaction and is much faster in ethanol solution (where solvolysis occurs) than in acetonitrile. The enthalpy of activation appears to decrease as ligand's size ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The journal of physical chemistry. A
دوره 110 22 شماره
صفحات -
تاریخ انتشار 2006