The anharmonic coupling to a low-frequency vibration of the hydrogen bond leading to a vibrational progression is studied within a diabatic potential energy curve model. The condensed phase simulation of the dipole鈥揹ipole correlation function results in a broad band in the 3000 cm 1 region in...
关键词: Oxirane non-linear hydrogen-bond IR spectrum MP2 method 年份: 1999 收藏 引用 批量引用 报错 分享 全部来源 求助全文 国家科技图书文献中心 (权威机构) 相似文献Coordination chemistry of sulfines I. Synthesis and characterization of the complexes Pt(PPh3)2(XYCSO) (X,Y = aryl, S-aryl,...
non-linear hydrogen-bondIR spectrum, Mp2 methodThe structures, energies, atomic charges and IR spectra of complexes (CH2)2O…XY (X, Y = H, F, Cl, Br, and I) have been examined by means of ab initio molecular orbital theory at the second-order level of Mller-Plesset perturbation ...
On May 8, 2015, the individuals from around the world are invited to join the global movement to raise awareness about ovarian cancer. This year the theme will celebrate the natural bond women have with each other, encouraging people to send in photos of celebratory bonding moments andto sign...
In the high wavenumber region of the IR spectrum (2500–3500 cm−1), the strong intensity peak corresponds to the stretching vibrations of NH2 and NH groups (3407, 3320, 3226, and 3199 cm−1). The strong hydrogen-bond interactions involving the amino groups (with lengths ranging from 2....
The anchoring of K[Ru III (edta)(Cl)] on poly(amidoamine) dendrimers (PAMAM of three generations G x /Ru ( x = 0, 2 and 3)) through a peptide type bond yielded the aquo species, [Ru III (edta)(H 2 O)] on dendrimer surface, and upon NO exposure, yielded their nitrosyl ...
The Raman spectrum of 1 showed three typical cyclo-N5− bands, i.e., 1,187 cm−1 (A1ʹ), 1,117 cm−1 (E2ʹ), 1,025 cm−1(E2ʹ), which are in accordance with reported cyclo-N5− salts. The IR signal of cyclo-N5− anion in compound 1 is also observed ...
The peptide encompasses the transmembrane domain of wild-type glycophorin A, a strongly dimeric species [27,29,30] in which the Cα-H···O=C hydrogen bond exists [13,19]. Therefore, to determine the impact of the Gly83–Val80 inter-helical H-bond, we measured the spectrum obtained fr...
Abstract Eugenol (4-Allyl-2-methoxyphenol), a phenol-derivative with an intramolecular – OH⋯OCH 3 hydrogen bond(H bond), has been studied in a supersonic expansion using a number of complementary laser spectroscopic techniques. The mass-resolved excitation spectrum of eugenol and its water ...
The title compound has been synthesized and its crystal structure determined at room temperature. The final R is 0.047 for 2216 independent observed reflections with I 3σ( I ). The crystal structure consists of repeated [Cu(bipy) 2 (sacch)] + cations, non-coordinated saccharin anions and t...