Computational Molecular Spectroscopy by Per Jensen, Philip Bunker

By Per Jensen, Philip Bunker

This e-book describes using sleek computational equipment in predicting excessive solution molecular spectra, which permits the experimental spectroscopist to interpret and assign actual spectra.* deals a complete therapy of recent computation techniques.* offers a set of fabric from diverse components of theoretical chemistry and physics.* Bridges the distance among conventional quantum chemistry and experimental molecular spectroscopy.

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9 project reader. 9 MOPAC (PM3). The present study demonstrates the best relationship between the cytotoxic activity and molecular shape or molecular weight of these compounds. Their biolog- 94 M. Ishihara et al. ical activities can be estimated by hardness and softness, and by using η–χ activity diagrams. 1 Quantitative Structure–Activity Relationship It is empirically known that compounds with similar structures display similar biological activity [1–3].

Hardness and softness, apart from the electron accepting and donating properties of the molecule, are important factors for estimation of their cytotoxic activity. From the η value, the CC50 value of the novel coumarin compounds can be estimated. CONFLEX is useful for calculating the hardness and softness of the molecule using the PM3 method. 4 Vitamin K2 Derivatives Vitamin K2 (menaquinone) represents a series of compounds in which the phytyl side chain of phytonadione has been replaced by a side chain built up of 1–14 isoprenyl units.

11, A-6), but not in HSC-3 (COSMO) and HSC-3, HSC-4, T98G cells (non-COSMO). 0 Compd. W. 0 Compd. W. Length (˚ A) 112 M. Ishihara et al. Quantitative Structure–Cytotoxicity Relationship 113 Fig. 6 (Fig. 11, A-8), slightly higher than the optimal logP values reported for derivatives of prenylalcohol, vitamin K2 [26], gallic acid [27] and coumarin [28] (logP of 2–3). W. 210 Length Table 6 Relationship coefficients between CC50 against the indicated cells and each chemical descriptor of 5-trifluoromethyloxazole derivatives 114 M.

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