Vibrational spectra and structure of CH3Cl:NO complex: IR matrix isolation and DFT study.
نویسندگان
چکیده
Infrared spectra of the CH(3)Cl:NO complex isolated in solid neon have been investigated. Most of the vibrational modes of the complex have been detected. The weak interaction between NO and CH(3)Cl in CH(3)Cl:NO is responsible for small shifts of the vibrational mode frequencies of both CH(3)Cl and NO molecules. The measured shifts range between -3.2 and + 3.8 cm(-1). On the basis of DFT calculations, different geometries have been explored for the complex, and it has been shown that the most stable structure is of C(1) symmetry. The calculated frequency shifts match well the experimental data.
منابع مشابه
NMR and vibrational spectra of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2- b][1,2,4]triazine-4,8-dione: a joint of experimental and DFT
The IR and NMR spectra were coupled with quantum chemical calculations in DFT approach usingthe hybrid B3LYP exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.
متن کاملQuantum Chemical Modeling of 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate: Molecular Structure, Spectroscopic (FT-IR, NMR, UV) Investigations, FMO, MEP and NBO Analysis Based on HF and DFT Calculations
In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...
متن کاملComputational study of electronic, spectroscopic, and chemical properties of (CdO)n (n=1-7) nanoclusters as a transparent conducting oxide
An ab initio study has been performed for the electronic, spectroscopic, and chemical properties of the most stable configuration of the (CdO)n nanoclusters by employing B3LYP-DFT/LanL2DZ method. Different isomers were optimized to obtain structural stability and numerous chemical parameters such as dipole moment, ionization potential, etc. We report here the vibrational frequencies of the most...
متن کاملVibrational spectra of 1-methylthymine: matrix isolation, solid state and theoretical studies.
The infrared spectra of 1-methylthymine (1-MeT) in argon and nitrogen cryogenic matrices are presented, for the first time. The molecular structure, conformations, vibrational frequencies, infrared intensities and Raman scattering activities of 1-MeT have been calculated by the DFT(B3LYP), MP2 and HF methods using the D95V** basis set. The theoretically predicted intensity pattern of the IR and...
متن کاملAB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The journal of physical chemistry. A
دوره 109 48 شماره
صفحات -
تاریخ انتشار 2005