Vibrational Spectrum and Photochemistry of Phosphaketene HPCO

2021 ◽  
Author(s):  
Weiyu Qian ◽  
Bo Lu ◽  
Gengwen Tan ◽  
Guntram Rauhut ◽  
Hansjörg Grützmacher ◽  
...  
Keyword(s):  
Vibrational Spectrum ◽  
Vibrational Spectra

The vibrational spectra of the simplest phosphaketene HPCO and its isotopologue DPCO in solid Ar-matrices at 12.0 K have been analyzed with the aid of the computations at the CCSD(T)-F12a/cc-pVTZ-F12...

Borinine (Borabenzene): Its Structure and Vibrational Spectrum. A Quantumchemical Study

1987 ◽  
Vol 42 (4) ◽  
pp. 352-360 ◽  
Author(s):  
Gerhard Raabe ◽  
Wolfgang Schleker ◽  
Eberhard Heyne ◽  
Jörg Fleischhauer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectrum ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Photoelectron Spectrum ◽  
High Reactivity ◽  
Basis Sets ◽  
Rare Gas ◽  
Ab Initio Theory ◽  
Semiempirical Mndo

Recently we reported the results of some semiempirical and ab initio studies in which we compared the electronic structure of the hitherto unknown borinine with those of benzene and pyridine. The results of our calculations led us to the conclusion that the elusive nature of borabenzene is caused by its high reactivity, which might at least in part be due to the pronounced σ acceptor properties of a low-lying σ* molecular orbital.We now present the results of further ab initio and semiempirical (MNDO) investigations in which we performed full geometry optimizations for the molecule using two different basis sets (STO-3G, 4-31G) and also calculated the vibrational spectra of the 10B and 11B isotopomeric borabenzene molecules at the 4-31 G level of ab initio theory and with the semiempirical MNDO method.The calculated vibrational spectrum might be helpful to the experimentalist in identifying the molecule, for example trapped in a rare gas matrix among the side products.The calculated orbital energies can be useful in identifying the molecule by means of its photoelectron spectrum.

Fragment quantum chemical approach to geometry optimization and vibrational spectrum calculation of proteins

2016 ◽  
Vol 18 (3) ◽  
pp. 1864-1875 ◽  
Author(s):  
Jinfeng Liu ◽  
John Z. H. Zhang ◽  
Xiao He
Keyword(s):  
Vibrational Spectrum ◽  
Raman Spectra ◽  
Vibrational Spectra ◽  
Quantum Chemical ◽  
Geometry Optimization ◽  
Infrared And Raman Spectra ◽  
Chemical Approach ◽  
Spectrum Calculation ◽  
Quantum Chemical Approach ◽  
Molecular Fractionation

Geometry optimization and vibrational spectra (infrared and Raman spectra) calculations of proteins are carried out by a quantum chemical approach using the EE-GMFCC (electrostatically embedded generalized molecular fractionation with conjugate caps) method (J. Phys. Chem. A, 2013, 117, 7149).

Über Cyanatomercurate M2Hg3(NCO)8 (M = K, Rb, Cs) - Synthesen, Kristallstrukturen und Schwingungsspektren / On Cyanatomercurates M2Hg3(NCO)8 (M = K, Rb, Cs) - Syntheses, Crystal Structures and Vibrational Spectra

1978 ◽  
Vol 33 (6) ◽  
pp. 597-602 ◽  
Author(s):  
Gerhard Thiele ◽  
Peter Hilfrich
Keyword(s):  
Crystal Structure ◽  
Vibrational Spectrum ◽  
Aqueous Solutions ◽  
Cell Volume ◽  
Structure Analysis ◽  
Vibrational Spectra ◽  
Crystal Structure Analysis ◽  
First Approximation ◽  
Distorted Octahedra ◽  
Van Der Waals Radii

Abstract By mixing aqueous solutions of Hg(CH3COO)2 and MOCN (M = K, Rb, Cs) the tri-clinic compounds M2Hg3(NCO)8 are formed. In a first approximation the crystal structure analysis indicates isolated Hg(NCO)2 molecules besides K+ and NCO- ions. As in the range of van der Waals radii additional NCO-neighbours are noticed the mercury atoms are surrounded by distorted octahedra. The octahedra around 2/3 of the Hg form infinite chains as in KHg(NCO)3 which are linked together by additional Hg(NCO)2 molecules. Therefore the compound can be formulated as a double salt 2 KHg(NCO)3 • Hg(NCO)2. The vibrational spectrum is discussed. Rb2Hg3(NCO)8 is isotypous while the caesium salt has a double cell volume.

scholarly journals Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix

2018 ◽  
Vol 20 (5) ◽  
pp. 3296-3302 ◽  
Author(s):  
Yuriko Ono ◽  
Kiyoshi Yagi ◽  
Toshiyuki Takayanagi ◽  
Tetsuya Taketsugu
Keyword(s):  
Vibrational Spectrum ◽  
Vibrational Spectra ◽  
Configuration Interaction ◽  
Vibrational State ◽  
Noble Gas ◽  
Anomalous Effect ◽  
Argon Matrix ◽  
Solid Argon

Anharmonic vibrational state calculations were performed for PtCO and Ar–PtCO via the direct vibrational configuration interaction (VCI) method to get insights into the anomalous effect of a solid argon matrix on the vibrational spectra of PtCO.

The vibrational spectrum of the N-methylpentadeuteropyridinium ion

1967 ◽  
Vol 20 (9) ◽  
pp. 1805 ◽  
Author(s):  
E Spinner
Keyword(s):  
Raman Spectrum ◽  
Vibrational Spectrum ◽  
Vibrational Spectra ◽  
Plane Bending

A comparison of the vibrational spectra of the N-methylpyridinium and N-methylpentadeuteropyridinium ions has shown that ring deuteration modifies the pattern of the ?substituent-sensitive? bands in the Raman spectrum considerably. This is expected if N-CMe stretching mixes largely with an aromatic CH in-plane bending rather than with purely skeletal vibrations. The effective symmetry of the ion is lower than C2v.

Methyltin trinitrate and a comparison of its properties with other methyltin nitrates

1970 ◽  
Vol 48 (5) ◽  
pp. 711-716 ◽  
Author(s):  
J. R. Ferraro ◽  
D. Potts ◽  
A. Walker
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Carbon Tetrachloride ◽  
Magnetic Resonance ◽  
Infrared Spectrum ◽  
Vibrational Spectrum ◽  
Vibrational Spectra ◽  
Coupling Constants ◽  
Dinitrogen Pentoxide ◽  
Proton Coupling ◽  
Nuclear Magnetic Resonance Spectra

Methyltin trinitrate has been prepared by the reaction of dinitrogen pentoxide on methyltin trichloride in carbon tetrachloride, followed by sublimation in vacuo at 60 °C. Conductivities and ultraviolet spectra of methyltin trinitrate in several solvents are reported. Vibrational spectra indicate that the three nitrato groups are all bonded in the same bidentate manner and the reactivity of the compound towards aliphatic hydrocarbons and diethyl ether shows that the compound is chemically similar to tin(IV) nitrate. The vibrational spectrum of methyltin trinitrate is compared with those for trimethyltin nitrate, dimethyltin dinitrate, and tin(IV) nitrate. Nuclear magnetic resonance spectra have been determined for the series MenSn(NO3)4−n (n = 1,…, 4), and a comparison of the 117Sn– and 119Sn–proton coupling constants for the series has been made showing that the tin atom becomes more electron deficient and has more s character in its bonding orbital to carbon as n decreases. The pyridine adduct MeSn(NO3)3•2py has been prepared and the infrared spectrum of this compound indicates that the nitrate groups are unidentate.

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