Parası kalmadığı için otobüse binemiyordur ailesi porno izle ona daha yeni para gönderdiği için tekrar porno istemeye utanınca mecburen otostop çekmek için youporn çantasını alarak yol kenarına gelir etekli porno liseli türk kız yol kenarında dururken yanına yaklaşan porno kibar bir gencin onu gideceği yere kadar bırakmak porno izle istemesine çok mutlu olur arabaya bindiklerinde gideceği yer ile porno arabayı kullanan adamın gittiği yer arasında çok mesafe sex izle farkı olduğunu anlayan türk kız bu yaptığı porno indir iyilik karşısında arabada ona memelerini açar porno sapıklaşan adam yol kenarındaki hotelde durarak porno izle üniversiteli otostop çeken türk kızına odada sakso çektirip sikerNatural Bond Orbital (NBO) Population Analysis of an Energetic Molecule 1-Phenyl-2-Nitroguanidine| Abstract

44 7460 854 031

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Abstract

Natural Bond Orbital (NBO) Population Analysis of an Energetic Molecule 1-Phenyl-2-Nitroguanidine

Author(s): Chinniagounder Theivarasu and Rangaswamy Murugesan

The DFT study was carried out using Gaussian 03 software package to appraise the molecular structure of high energy compound 1-phenyl-2-nitroguanidine at B3LYP/6-311++G(d,p) level. Natural Bond Orbital (NBO) analysis of the molecule was carried out in order to understand the electronic structure and hybridization of the atoms at same level of theory. The hyper conjugative interactions and charge delocalization acquired from NBO analysis was used to investigate the stability of compound. The π electron delocalization parameter (Q) as a geometrical indicator of a local aromaticity and the geometry based Harmonic Oscillator Measure Aromaticity (HOMA) have also been calculated at the same level of theory. The electron density based Fukui function was used to envisage the reactive site. On the basis of the principle of statistical thermodynamics, the standard molar heat capacity (ô€œ¥ô€­®,ô€­« θ ), standard molar entropy (ô€œµô€­« θ ) and standard molar enthalpy (ô€œªô€­« θ ) from 200 to 800 K were derived from the scaled frequencies. The dipole moment (μ), polarizability (α) and hyperpolarizability (β) of the molecule have also been reported.


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