CCL: Questions about TLSER



Dear all,
 I was confused by the parameters of TLSER (Theoretical
 Linear Solvation Energy Relationship) by two different
 literatures. I can't obtain the original paper about
 TLSER, thus I ask for your help here. Thank you very
 much for your concern.
 In one paper, the general form of TLSER is give as
 following:
 log(\gamma)=c_0+c_1V_{mc}+c_2\pi_1+c_3\epsilon_\beta
 +c_4q^-+c_5\epsilon_\alpha+c_6q^+
 where, V_{mc} is the intrinsic molecular volume. and
 \pi_1=\alpha/V_{mc}, here \alpha is polarizability.
 In the other paper, the general form of TLSER is given
 as:
 log(\gamma)=c_0+c_1V_{mc}+c_2\pi^*+c_3\epsilon_\beta
 +c_4q^-+c_5\epsilon_\alpha+c_6q^+
 where V_{mc} is the molecular van der Waals volume
 calculated according to the methods of Hopfinger (J.
 Am. Chem. Soc., 1980, 102, 7196), and the
 polarizability term \pi^* is derived from the
 polarization volume computed by the method of Kurtz(J.
 Comput. Chem. 1990, 11, 82).
 My first question is what's the right form of TLSER?
 And the second question is how to calculate the above
 mentioned several parameters, i.e., V_{mc}, \pi_1 or
 \pi^* and polarizability \alpha.
 The last question is whether there is a standard way
 or an alternative way to calculate molecular volume.
 It seems that different program give different
 molecular volume.
 Thank you very much for your patience to read though
 it, and look forward to your response.
 Best wishes,
 Jinsong
 =====
 (Mr.) Jinsong Zhao
 Ph.D. Candidate
 School of the Environment
 Nanjing University
 No.22 Hankou Road, Najing 210093
 P.R. China
 E-mail: zh_jinsong^at^yahoo.com.cn
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