BIOMAT Database Logo BIOMAT Database Logo

Theoretical studies of molecular structure and vibrational spectra of melaminium acetate acetic acid solvate monohydrate. 2010

A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Sakarya University, Department of Physics, Adapazari, Turkey.

The molecular geometry and vibrational frequencies of melaminium acetate acetic acid solvate monohydrate in the ground state have been calculated by using the Hartree-Fock (HF) and density functional method (B3LYP) with 6-31++G(d,p) basis set. The results of the optimized molecular structure are presented and compared with the experimental X-ray diffraction. The molecule contains the weak hydrogen bonds of N-H...O and O-H...O types, and those bonds are calculated with HF and DFT method. The computed vibrational frequencies were used to determine the types of molecular motions associated with each of the experimental bands observed. In addition, calculated results are related to the linear correlation plot of computed data versus experimental geometric parameters and IR data.

UI MeSH Term Description Entries
D008956 Models, Chemical Theoretical representations that simulate the behavior or activity of chemical processes or phenomena; includes the use of mathematical equations, computers, and other electronic equipment. Chemical Models,Chemical Model,Model, Chemical
D008958 Models, Molecular Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures. Molecular Models,Model, Molecular,Molecular Model
D011789 Quantum Theory The theory that the radiation and absorption of energy take place in definite quantities called quanta (E) which vary in size and are defined by the equation E Quantum Theories,Theories, Quantum,Theory, Quantum
D003460 Crystallization The formation of crystalline substances from solutions or melts. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) Crystalline Polymorphs,Polymorphism, Crystallization,Crystal Growth,Polymorphic Crystals,Crystal, Polymorphic,Crystalline Polymorph,Crystallization Polymorphism,Crystallization Polymorphisms,Crystals, Polymorphic,Growth, Crystal,Polymorph, Crystalline,Polymorphic Crystal,Polymorphisms, Crystallization,Polymorphs, Crystalline
D006860 Hydrogen Bonding A low-energy attractive force between hydrogen and another element. It plays a major role in determining the properties of water, proteins, and other compounds. Hydrogen Bonds,Bond, Hydrogen,Hydrogen Bond
D013055 Spectrophotometry, Infrared Spectrophotometry in the infrared region, usually for the purpose of chemical analysis through measurement of absorption spectra associated with rotational and vibrational energy levels of molecules. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed) IR Spectra,Infrared Spectrophotometry,IR Spectras,Spectra, IR
D013059 Spectrum Analysis, Raman Analysis of the intensity of Raman scattering of monochromatic light as a function of frequency of the scattered light. Raman Spectroscopy,Analysis, Raman Spectrum,Raman Optical Activity Spectroscopy,Raman Scattering,Raman Spectrum Analysis,Scattering, Raman,Spectroscopy, Raman
D014227 Triazines Heterocyclic rings containing three nitrogen atoms, commonly in 1,2,4 or 1,3,5 or 2,4,6 formats. Some are used as HERBICIDES. Triazine,Benzotriazines
D015394 Molecular Structure The location of the atoms, groups or ions relative to one another in a molecule, as well as the number, type and location of covalent bonds. Structure, Molecular,Molecular Structures,Structures, Molecular
D017711 Nonlinear Dynamics The study of systems which respond disproportionately (nonlinearly) to initial conditions or perturbing stimuli. Nonlinear systems may exhibit "chaos" which is classically characterized as sensitive dependence on initial conditions. Chaotic systems, while distinguished from more ordered periodic systems, are not random. When their behavior over time is appropriately displayed (in "phase space"), constraints are evident which are described by "strange attractors". Phase space representations of chaotic systems, or strange attractors, usually reveal fractal (FRACTALS) self-similarity across time scales. Natural, including biological, systems often display nonlinear dynamics and chaos. Chaos Theory,Models, Nonlinear,Non-linear Dynamics,Non-linear Models,Chaos Theories,Dynamics, Non-linear,Dynamics, Nonlinear,Model, Non-linear,Model, Nonlinear,Models, Non-linear,Non linear Dynamics,Non linear Models,Non-linear Dynamic,Non-linear Model,Nonlinear Dynamic,Nonlinear Model,Nonlinear Models,Theories, Chaos,Theory, Chaos

Related Publications

A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Melaminium acetate acetic acid solvate monohydrate.
February 2002, Acta crystallographica. Section C, Crystal structure communications,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Theoretical studies of molecular structure and vibrational spectra of melaminium citrate.
June 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Crystal structure of melaminium cyano-acetate monohydrate.
October 2020, Acta crystallographica. Section E, Crystallographic communications,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Theoretical studies of molecular structure and vibrational spectra of O-ethyl benzoylthiocarbamate.
July 2007, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Molecular structure and vibrational spectra of Bis(melaminium) terephthalate dihydrate: a DFT computational study.
March 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Theoretical studies on molecular structure and vibrational spectra of 8-hydroxyquinolinium picrate.
September 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species.
June 2011, Journal of molecular modeling,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Theoretical study of molecular structure and vibrational spectra of 1,4-dihydroxyanthraquinone.
September 2011, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Theoretical studies of molecular structure and vibrational spectra of 2-amino-5-phenyl-1,3,4-thiadiazole.
May 2006, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy,
A Pekparlak, and D Avci, and H Cömert, and Y Atalay
Theoretical studies on the molecular structure and vibrational spectra of some dimethyl substituted pyridine derivatives.
January 2009, Journal of molecular modeling,
Copied contents to your clipboard!