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$B!!!!(B

$B1iBj(B	$B1i(B $BBj!!(BNew-$B&C$rMQ$$$?:?>u6&Lr2=9gJ*$N(BPPP$B7W;;(B(2)
$BH/I=$B!J=jB0!K(B	$B;~ED@!CK!&!{Bg9u5AM5!&IHED8x9-!&8E8e5ALi!J:k6LBg3X(B $B9)3XIt!K(B $B@>K\5H=u(B ($B4pAC2=3X8&5f=j(B)
$BO"Mm@h(B	$B")(B338$B!!1:OB;T2$B-d(B048-858-3516$B!!(BFax048-855-2889
$B%-!<%o!<%I(B	PPP$BJ,;R50F;K!(B, Spectrochemical Softness New-$B&C(B
$B3+H/0U?^(B $BE,MQJ,Ln(B $B4\|BT8z2L(B $BFCD'$J$I(B	$BH>7P83E*(BPPP$BJ,;R50F;K!$N%Q%=%3%sMQ%W%m%0%i%`(B[PPP-PC]$B$K!$?7$7$$FsCf?4EE;RH?H/@QJ,(B[new-$B&C(B]$B$N%Q%i%a!<%?!<$r2C$($F!$%7%"%K%sN`$N5[<}6KBgGHD9$r$h$j@53N$K7W;;$G$-$kMM$K$7$?!%(B
$B4D6-(B	$BE,1~5! (B	PC-9801VX$B0J>e(B($B%G!<%?:n@.(B), PC-9801 & DOS/V($B7W;;%k!<%A%s(B) $B!!!!(B
	$B#O#S(B $BL>(B	MS-DOS $B!!!!(B
	$B%=!<%98@8l(B	N88-BASIC($B%G!<%?:n@.(B), FORTRAN($B7W;;%k!<%A%s(B) $B!!!!(B
	$B<~JU5!4o(B	$B!!!!(B
$BN.DL7ABV(B $B1&$N$$$:$l(B $B$+$K!{$r$D$1(B $B$F$/$@$5$$!K(B	$B2=3X%=%U%H%&%'%"3X2q$N(B $BL5=~MxMQ%=%U%H$H$9$k(B $BFH<+$KG[I[$9$k(B $B%=%U%H%O%&%9!"=PHG$B%=%U%H$NHRI[$O9T$o$J$$(B $B$=$NB>(B $B!{L$Dj(B	$B6qBNE*J}K!(B

$BL\E*(B $B!!(BPPP$BJ,;R50F;K!$rMQ$$$F:?>u6&Lr2=9gJ*$G$"$k%7%"%K%s(B(1)$B$N5[<}6KBgGHD9$r7W;;$9$k;v$O8E$/$+$i9T$o$l$F$$$?(B^1,2)$B!%8e$K(BVariable $B&BK!(B, Variable $B&CK!$NF3F~$K$h$C$F#M#O7W;;$K$h$k5[<}6KBgGHD9$NM=B,$N@:EY$O9b@:EY2=$5$l$FMh$?(B³⁾$B$,!$$7$+$7$?$$$F$$$N>l9g4)$B$rMQ$$!$$^$?6&LD@QJ,&B(B_rs$B$K$D$$$F$b9M;!$7$F(BPPP$BJ,;R50F;K!7W;;$r9T$C$?7k2L$K$D$$$FJs9p$9$k!%(B

(1)

$BJ}K!$*$h$S7k2L(B

$B!!7W;;$O

N=C, $B$*$h$S(BC=C$B$N86;R4V5wN%!'(B1.39$B"r(B
$B%3%"%A%c!<%8(BN:1.65⁵⁾,C:1.00
$B86;R2A>uBV%$%*%s2=%]%F%s%7%c%k(BIP (eV);N: 24.00, N$B$KNY@\$9$k(BC: 12.16,$B$=$NB>$N(BC:11.16
$B0lCf?4EE;RH?H/@QJ,&C(B_rr(eV);N=17.44, C=11.13
$B%3%"6&LD@QJ,$O(BVariable $B&BK!(B$B&B(B_rs=A₀+A₁%P_rs$B$G7W;;$r9T$C$?!%$3$N$H$-MQ$$$?(BA₀$B$O8e=R$9$k!%(BA₁$B$H$7$F(BN=-0.530, C=-0.510$B$rMQ$$$?!%(BP_rs$B$O7k9g
$BFsCf?4EE;RH?H/@QJ,(B$B&C(B_rs=e²/(R_rs+ka_rs)$B!$(B
$B!N$9$J$o$A(Be²=14.317eV%$B"r(B, R_rs$B$O(Br$BHVL\$N86;R$H(Bs$BHVL\$N86;R$N86;R4V5wN%!$(Ba_rs=2e²/(I_r-A_s+I_s-A_r)$B!$(BI, A$B$O$=$l$>$l86;R2A>uBV%$%*%s2=%]%F%s%7%c%k$HEE;R?FOBNO$rI=$9!O(B
new-$B&C$G?7$?$K2C$o$C$?&PEE;R$NF0$-$d$9$5$r9MN8$7$?%Q%i%a!<%?!<$G$"$k(BSpectrochemical Softness Parameter k$B$NCM$r0l5AE*$K7h$a$kJ}K!$O=L9gB?4DK'9aB2C:2=?eAG$G$ODs0F$5$l$F$$$k$,(B⁶⁾$B:?>u6&Lr2=9gJ*$G$O$^$@Ds0F$5$l$F$$$J$$!%$3$NCM$K$D$$$F$b8e=R$9$k!%(B
$B$^$?(BVariable $B&CK!$r&C(B_rs$B$N<0Cf$NH?H/@QJ,$N86;R4V5wN%(BR_rs$B$N7W;;$KBP$7$FMQ$$!$$=$N<0$O(B
R_rs=D₀+D₁%P_rs$B$G$"$j!$(B
$BCbAG(B-$BC:AG4V$NFs=E7k9g$KBP$7$F(B
D₀^N=C=1.451, D₁^N=C=-0.180,
$BC:AG(B-$BC:AG4V$NFs=E7k9g$KBP$7$F(B
D₀^C=C=1.517, D₁^C=C=-0.180$B$H$7$?!%(B
Variable $B&BK!$N=i4|CM(BA₀$B$rCbAG(B-$BC:AG4V$NFs=E7k9g$KBP$7$F(B
A₀^N=C=-2.075+0.075n$B!$(B
$BC:AG(B-$BC:AG4V$NFs=E7k9g$KBP$7$F(B
A₀^C=C=-1.875+0.075n
$B$H$7$?!%(B
Variable $B&BK!$rE,MQ$9$k:]!$(BSpectrochemical Softness Parameter k$B$NCM$O!$=>Mh$N(BN%M-$B&C$r;HMQ$7$?>l9g$G$"$k(Bk=1.0$B$N>l9g$H%7%"%K%s$N&PEE;R$NF0$-$d$9$5$r9MN8$7$F(Bk=2.0$B$H$7$?>l9g$r7W;;$7$?!%(B

$B!!$3$N%b%G%k$N$b$H$G(BPPP-PC⁷⁾$B$N(Bnew-$B&CBP1~HG$r;HMQ$73F

n	$B&K(B_max./nm
	obs.	calc.
	obs.	const. $B&B(B²⁾	N$B!&(BM-$B&C(B	New-$B&C(B (k=1.0)	New-$B&C(B (k=2.0)
1	312.5	287	283.6	299.7	312.2
2	416	381	359.6	395.9	424.4
3	519	469	433.2	487.6	531.6
4	625		502.9	585.2	646.1
5	734.5		568.3	663.3	739.1
6	848		629.7	746.6	843.5

$B9M;!(B
$B!!(BVariable $B&BK!$N=i4|CM$G$"$k(BA₀$B$N@dBPCM$rFs=E7k9g?t$K1~$8$F>.$5$/$9$k$HNI$$7W;;7k2L$,F@$i$l$?!%$3$l$O&PEE;R?t$,A}$($k$K$D$l$F/$9$k$3$H$rH?1G$7$F$$$k$H9M$($i$l$k!%$5$i$K(BSpectrochemical Softness Parameter k$B$NCM$b(Bk=2.0$B$H$7$?>l9g$KNI$$7W;;7k2L$rF@$i$l$?!%$3$l$O%7%"%K%s$N&PEE;R7O$NEE;R$,F0$-$d$9$$(B($B%=%U%H(B)$B$G$"$k$3$H$rN"IU$1$F$$$k!%(B
$B:#8e$O(BSpectrochemcal Softness Parameter k$B$NCM$r0l5AE*$K7h$a$kJ}K!$d!$%a%A%k4p$ND66&Lr$r9MN8$9$kJ}K!$J$I$K$D$$$F$5$i$K8!F$$rB3$1$kM=Dj$G$"$k!%(B
$B;29MJ88%(B
1) J. Fabian, H. Hartmann, Light Absorption of Organic Colorants, Springer, 1980, 164.
2) M. Klessinger, Theoret. chim. Acta (Berl.), 5, 251, (1966).
3) K. Nishimoto, Theoret. chim. Acta (Berl.), 3, 407, (1965).
4) K. Nishimoto, Bull. Chem. Soc. Jpn., 66, 1876, (1993).
5) K. Nishimoto, S. Kato, Theoret. chim. Acta (Berl.), 14, 80, (1969)$B$r;29M$K$7$F7W;;$7$?(B.
6) K. Hiruta, S. Tokita, K. Nishimoto, J. Chem. Soc. Perkin Trans. 2, 1995, 1443.
7) $B;~ED(B, $B>>2,(B, $BLZ86(B, $B8E8e(B, $B5!G=@-?'AG$NJ,;R@_7W(B-PPP$BJ,;R50F;K!$H$=$N1~MQ(B, $B4]A1(B, 1989.