Ultrafast two dimensional infrared (2D IR) spectroscopy has been applied to probe the intermolecular vibrational energy exchange between two model molecules, benzonitrile and acetonitrile-(d3). The vibrational energy exchange between these two molecules is manifested through the growth of cross peaks in their 2D IR spectra. In experiments, their nitrile groups (CN) are not involved in the energ...

Some 130 hitherto revealed interstellar molecules were identified mostly by means of the microwave astronomy. However, the microwave detection (rotational spectroscopy) can only be applied to chemical species bearing substantial electric dipole moments. Infrared spectroscopic searches, free from this limitation, were recently very successful in astrochemical studies [1]. The interpretation of o...

The Fourier transform infrared spectra (FT-IR) and Fourier transform Raman spectra (FT Raman) of The 1-Propyl 4-Piperidone have been recorded in the regions 4000-400, 4000-100 cm -1 . The ultraviolet spectra (UV) spectra of the title molecule in the region 800-200 cm -1 . Utilizing the observed FT-IR and FT Raman spectra data, a complete vibrational assignments and analysis of the fundamental m...

The molecular structure and conformational properties of S-ethyl trifluorothioacetate, CF(3)COSCH(2)CH(3), were determined in the gas phase by electron diffraction and vibrational spectroscopy (IR and Raman). The experimental investigations were supplemented by ab initio (Moller Plesset of second order) and density functional theory quantum chemical calculations at different levels of theory. B...

Dosulepin and doxepin are tricyclic antidepressants. The molecular geometries, harmonic vibrational frequencies, quantum chemical parameters and thermodynamic properties of dosulepin and doxepin were calculated by Generalized Gradient Approximation methods developed by Perdew and Wang (GGA-PW91) and Becke-Lee-Yang-Parr (GGA-BLYP) in the gas phase and solution media. The local reactivity of thes...

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...

The fundamental frequencies and mode shapes of steel and carbon fiber–reinforced plastic (CFRP) cylindrical shells with steel inserts were investigated using finite element analysis and modal testing. The free-free boundary condition was tested with modal testing using the roving hammer method and verified by finite element analysis using ABAQUS. The results show good agreement between the test...

Photon induced dissociation (PID) of molecules due to action of low intensity IR radiation is the subject of several experimental investigations [1–12]. The interest in this field arose, as information of molecular dissociation by IR photons is important not only for the development of quantum chemistry of organic molecules and for the theory of laser beam interactions with large molecules, but...

In this chapter we review recent advances in theoretical methods to understand and rationalize anharmonic vibrational spectroscopy (IR-MPD and IR-PD) and collision induced dissociations (CID) in the gas phase. We focused our attention on the application of molecular dynamics-based methods. DFT-based molecular dynamics was shown to be able to reproduce InfraRed Multi-Photon Dissociation (IR-MPD)...

the interaction of dopamine and cysteine for formation of 5-s-cysteinyldopamine are investigated at thehartree-fock level theory. the structural and vibrational properties of 5-s-cysteinyldopamine are studiedat level of hf/6-31g*.interaction energy ( ae) is calculated -771.6923 kcal/mol rotational energy andthermodynamic parameters around two bond have been determined using hf/3-21g. changes of...