Journal ArticleDOI
X-ray, vibrational spectra and density functional studies on cynacure
Ahmet Altun,Naz M. Aghatabay +1 more
TLDR
In this paper, the normal modes of cynacure have been compared with those of the benzene and 2-(methylthio)aniline modes, and the effects of substitution on benzene vibrational frequencies have been investigated.About:
This article is published in Vibrational Spectroscopy.The article was published on 2013-01-01. It has received 7 citations till now. The article focuses on the topics: Raman spectroscopy.read more
Citations
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Synthesis, spectroscopic characterization and density functional studies of a bis-benzimidazole derivative and of its complexes with palladium(II) halides
TL;DR: In this article, the 2,6-bis (benzimidazol-2′-ylthiomethyl)pyridine (L) ligand and its palladium(II) complexes [Pd(L)X]X (X = Cl, Br, and I) have been synthesized and characterized by spectroscopic data acquisition.
Journal ArticleDOI
Structural and spectroscopic (UV–Vis, IR, Raman, and NMR) characteristics of anisaldehydes that are flavoring food additives: A density functional study in comparison with experiments
TL;DR: In this article, the B3LYP density functional and the 6-311++G** basis set were used to compare the experimental and calculated spectra of the anisaldehydes.
Journal ArticleDOI
Synthesis, structural, spectral (FT-IR, FT-Ra, and UV–Vis), thermal, and density functional studies on p-methylaniline complexes of Mn(II), Co(II), and Ni(II) bromides
TL;DR: In this article, transition metal complexes of the form MBr 2 L 2, where M = Mn, Co, Ni, and L = p -methylaniline, were prepared and characterized by elemental and thermogravimetric analyses, magnetic moment measurements, and UV-vis, FT-IR and FT-Raman spectral studies.
Journal ArticleDOI
Tautomeric conversion, vibrational spectra, and density functional studies on peripheral sulfur derivatives of benzothiazole and benzothiazoline isomers.
TL;DR: The energetic and vibrational spectral analyses suggest that the benzothiazoline-2-thione molecules can be stabilized further through the NH⋯S intermolecular hydrogen bonds in solid phase.
Journal ArticleDOI
X-ray, tautomeric preference, vibrational spectra, and density functional studies on benzoxazole and benzoxazoline derivatives
TL;DR: In this paper, solid-state X-ray diffraction, FT-IR, and FT-Raman measurements have been performed on bis(benzoxazole-2-ylthio)methane.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Journal ArticleDOI
Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions
TL;DR: In this article, a contract Gaussian basis set (6•311G) was developed by optimizing exponents and coefficients at the Mo/ller-Plesset (MP) second-order level for the ground states of first-row atoms.
Journal ArticleDOI
Harmonic Vibrational Frequencies: An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors
Anthony P. Scott,Leo Radom +1 more
TL;DR: In this paper, scaling factors for fundamental vibrational frequencies, low-frequency vibrations, zero-point vibrational energies (ZPVE), and thermal contributions to enthalpy and entropy from harmonic frequencies determined at 19 levels of theory have been derived through a least-squares approach.
Book
Infrared Spectroscopy: Fundamentals and Applications
TL;DR: In this paper, the authors present a set of techniques for detecting anomalous infrared spectra, including Fourier Transform Infrared Spectrometers (FTIS) and Spectral Spectral Transform Transform (STT) this paper.
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