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JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 07/2019, Volume 123, Issue 29, pp. 6185 - 6193
High-resolution infrared spectra of the symmetric top isobutane CH(CH3)(3) were assigned with the help of ab initio calculations. The strong parallel band... 
RAMAN-SPECTRA | FREQUENCIES | BUTANE | SPECTROSCOPY | METHYL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | INTERNAL-ROTATION | CHEMISTRY, PHYSICAL | ABSORPTION | PROPANE | VIBRATIONAL-SPECTRA
Journal Article
Physica B: Physics of Condensed Matter, ISSN 0921-4526, 10/2018, Volume 546, pp. 1 - 9
We have used the first-principles density-functional theory calculations to study the structural parameters, Raman/IR spectrum, electronic, vibrational,... 
TATB | Thermodynamic properties | Vibrational properties | Dielectric properties | Optical properties | PHYSICS, CONDENSED MATTER | TRIAMINOTRINITROBENZENE | POPULATION ANALYSIS | OPTICAL-PROPERTIES | CRYSTAL | ELECTRONIC-STRUCTURE | Thermodynamics | Electrical conductivity | Analysis | Bonds | Dielectrics | Electric properties
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2015, Volume 54, Issue 44, pp. 13106 - 13109
The determination of the absolute configuration of chiral molecules is at the heart of asymmetric synthesis. Here we probe the spectroscopic limits for chiral... 
cryptochirality | chirality | NMR spectroscopy | neopentane | vibrational circular dichroism | Density functionals | Nuclear magnetic resonance spectroscopy | Synthesis | Enantiomers | Organic compounds | Spectrum analysis | Nuclear magnetic resonance--NMR
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 09/2012, Volume 51, Issue 18, pp. 9748 - 9756
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 03/2016, Volume 157, pp. 227 - 237
The present study presents and discusses the conformational preferences of Norspermidine (NSpd). The effects of varying the dielectric constant on the... 
Dielectric constant effect | Conformational preferences | Quantum chemical calculations | Norspermidine | Vibrational spectroscopy | HYDROGEN-BOND | AB-INITIO | RAMAN-SPECTROSCOPY | COMPLEXES | MO CALCULATIONS | POLYMORPHISM | CANCER | ANTICANCER | POLYAMINES | SPECTROSCOPY | DNA | Hydrogen | Electric properties
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 05/2013, Volume 117, Issue 21, pp. 4377 - 4384
Journal Article
Journal of Raman Spectroscopy, ISSN 0377-0486, 03/2019, Volume 50, Issue 3, pp. 447 - 453
We report and analyze Raman spectra recorded on crystals of LiH2PO4 (LDP) and KLi(H2PO4)2 (KLDP). We provide a new and complete assignment of Raman lines in... 
phosphate compounds | thermal behavior | vibrational modes | crystal | mode assignment | Vibrations | Raman spectra | Temperature | Wavelengths | Temperature effects | Crystals | Tetrahedrons | Raman spectroscopy | Stretching
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2011, Volume 115, Issue 35, pp. 9886 - 9900
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 9/2018, Volume 2, Issue 36, pp. 23378 - 23385
Cesium fluoride evaporated from a small stainless steel Knudsen cell at 495 °C was codeposited with F 2 in excess argon onto a copper wedge at 15 K and... 
BROMINE | POLYFLUORIDE ANIONS | COUNTERPARTS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | FLUORINE | ION | VIBRATIONAL-SPECTRA | MATRIX-ISOLATION | THEORETICAL INVESTIGATIONS | MOLECULES | Raman spectra | Photosensitivity | Argon ions | Infrared absorption | Ions | Cesium | Reaction products | Luminous intensity | Anions | Cesium fluorides | Ionization | Lasers | Argon | Codeposition | Stretching
Journal Article
Inorganic Chemistry, ISSN 0020-1669, 12/2008, Volume 47, Issue 24, pp. 11449 - 11451
This Communication addresses a long-standing problem: the exact vibrational assignments of the low-energy modes of the Fe−N−O subunit in six-coordinate ferrous... 
NO COMPLEXES | IRON | CHEMISTRY, INORGANIC & NUCLEAR | Oxygen Isotopes | Thermodynamics | Vibration | Heme - chemistry | Molecular Conformation | Nitrogen Oxides - chemistry | Models, Molecular | Kinetics | Electron Spin Resonance Spectroscopy - methods | Spectrum Analysis | Nitrogen Isotopes | Nitroso compounds | Analysis | Heme | Spectra | Chemical properties | Structure | Vibrational spectra
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 2000, Volume 56, Issue 14, pp. 2679 - 2691
The infrared and Raman spectra of acetylacetone and its deuterated analogues have been analyzed by the aid of ab initio calculations at post Hartree–Fock level... 
Deuterated analogues | Vibrational assignment | Acetylacetone | vibrational assignment | ENOL FORM | FREQUENCIES | acetylacetone | SPECTROSCOPY | BETA-DIKETONES | BOND | deuterated analogues | MALONALDEHYDE | Deuterium - chemistry | Spectrophotometry, Infrared - methods | Spectrum Analysis, Raman - methods | Pentanones - chemistry | Molecular Conformation
Journal Article
Journal Article
Journal of Theoretical and Computational Chemistry, ISSN 0219-6336, 05/2017, Volume 16, Issue 3
The vibrational structure of 2-ethyl-1-hexanol is of great interest because of its industrial and military applications. However, detailed spectral analysis is... 
vibrational spectroscopy | DFT calculations | Conformational analysis | ENERGY DISTRIBUTION | AB-INITIO | OPTICAL-ACTIVITY | POTENTIAL-ENERGY | FORCE-CONSTANTS | CHEMISTRY, MULTIDISCIPLINARY | DENSITY | SPECTROSCOPY | GAS-PHASE | SPECTRA | FLEXIBLE MOLECULES
Journal Article
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, 07/2009, Volume 73, Issue 2, pp. 277 - 280
The vibrational spectra of α,α dichlorotoluene have been recorded using PerkinElmer 521 spectrometer in the range 3600–100cm−1. A detailed vibrational spectral... 
FT Raman spectrum | Density functional theory | Ab initio | α,α Dichlorotoluene | Vibrational spectra | FTIR spectrum | alpha,alpha Dichlorotoluene | SPECTROSCOPY | Vibration | Chlorine Compounds - chemistry | Models, Chemical | Spectrum Analysis, Raman | Molecular Structure | Spectroscopy, Fourier Transform Infrared | Toluene - chemistry
Journal Article
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