We used a newer, synchrotron-based, spectroscopic technique (nuclear resonance vibrational spectroscopy, NRVS) in combination with a more traditional one (infrared absorption, IR) to obtain a complete, quantitative picture of the metal center vibrational dynamics in a six-coordinated tin porphyrin. From the NRVS (119)Sn site-selectivity and the sensitivity of the IR signal to (112)Sn/(119)Sn is...

Detection of ethyl and methyl centralites in gunshot residues is important in forensic science due to their limited contamination from environmental sources compared to other organic residues. However, the vibrational frequencies of centralites are little explored and their frequency assignments are incomplete. Herein, we investigated vibrational frequencies of centralites based on Density func...

Organic compounds like 2,2’-Bithiophene (with a synonym. 2,2'-bithienyl, 2,2'-dithienyl)-containing bis(dioxaborin) have drawn significant concern in the area of materials science because their electron affinity and luminescent properties. With this motivation, we been concentrating on properties functions 2,2'-Bithiophene. The vibrational frequencies molecule 2,2'-Bithiophene solid phase were ...

Two hydrogen-related donors in anatase TiO 2 —interstitial hydrogen ( H i ) and substituting for oxygen O )—are addressed by means of ab initio density functional theory vibrational mode spectroscopy. First-principles calculations infrared (IR) absorption measurements reveal that forms an OH bond lying the basal plane crystal characterized a stretch local (LVM) with frequency 3412 cm − 1 . Acc...

We demonstrate a coherent vibrational spectroscopy based on molecular infrared (IR)-active resonance. apply two femtosecond pulses (one in near-IR and the other mid-IR) to generate femtos...

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...

in this paper, the radial breathing mode (rbm) frequencies of multi-walled carbon nanotubes (mwcnts) are  obtained based on the multiple-elastic thin shell model. for this purpose, mwcnt is considered as a multiple concentric elastic thin cylindrical shells, which are coupled through van der waals (vdw) forces between two adjacent tubes. lennard-jones potential is used to calculate the vdw forc...

First-principles theoretical methods were used to investigate the vibrational properties of pentaerythritol tetranitrate (PETN) under hydrostatic compression up to 4 GPa. Bond lengths and bond angles for the PETN molecules and the pressurevolume relation for the crystal under high pressure were calculated and compared with previous calculations and with experimental results. Based on the calcul...

Ultrafast infrared spectroscopy can reveal the dynamics of vibrational excitations in matter. In its conventional far-field implementation, however, it provides only limited insight into nanoscale sample volumes due to insufficient spatial resolution and sensitivity. Here, we combine scattering-scanning near-field optical microscopy (s-SNOM) with femtosecond infrared vibrational spectroscopy to...

we optimized the geometries of the graphene and graphene with hydrogen using pw91vwn, pwcipl,mpwlyp, g96lyp, g96141.0-210.6-310, 6-31g*ievels of theory and compared our results with each other.we present the most important structural parameters determined for the addition of a hydrogen atom tographene and the outward movement of the carbon atom that is bonded to hydrogen is 0.48 a also wecalcul...