Table 9.

Analysis of the Bond Critical Points (BCPs) and Ring critical point (RCPs) for three species of S(-)-promethazine in gas and aqueous solution by using the B3LYP/6-31G* method.

B3LYP/6-31G* Method
Free base
Gas phase
Parameter#	C14--H21	RCPN1	H24--H32	RCPN2	RCP1	RCP2	RCP3
ρ(r)	0.0088	0.0088	0.0095	0.0095	0.0198	0.0170	0.0198
∇2ρ(r)	0.0333	0.0357	0.0400	0.0421	0.1580	0.1104	0.1580
λ1	-0.0043	-0.0036	-0.0084	-0.0080	-0.0146	-0.0055	-0.0145
λ2	-0.0011	0.0013	-0.0014	0.0015	0.0815	0.0552	0.0813
λ3	0.0388	0.0379	0.0500	0.0485	0.0910	0.0608	0.0911
|λ1|/λ3	0.1108	0.0950	0.1680	0.1649	0.1604	0.0905	0.1592
Distances (Å)	2.693		2.190
Aqueous solution
Parameter#	C14--H21	RCPN1	H23--H33	RCPN2	RCP1	RCP2	RCP3
ρ(r)	0.0093	0.0090	0.0133	0.0133	0.0198	0.0169	0.0198
∇2ρ(r)	0.0344	0.0398	0.0626	0.0656	0.1573	0.1103	0.1572
λ1	-0.0049	-0.0026	-0.0084	-0.0077	-0.0145	-0.0055	-0.0144
λ2	0.0035	0.0050	-0.0019	0.0020	0.0809	0.0569	0.0808
λ3	0.0429	0.0375	0.0729	0.0712	0.0909	0.0590	0.0908
|λ1|/λ3	0.1142	0.0693	0.1152	0.1081	0.1595	0.0932	0.1586
Distances (Å)	2.646		2.086
Cationic
Gas phase
Parameter#	RCP1	RCP2	RCP3
ρ(r)	0.0199	0.0173	0.0199
∇2ρ(r)	0.1584	0.1084	0.1586
λ1	-0.0146	-0.0050	-0.0146
λ2	0.0832	0.0469	0.0835
λ3	0.0896	0.0665	0.0896
|λ1|/λ3	0.1629	0.0752	0.1629
Hydrochloride
Gas phase
Parameter#	Cl42--H25		Cl42--H41	RCPN1	RCP1	RCP2	RCP3
ρ(r)	0.0080		0.0804	0.0080	0.0198	0.0171	0.0198
∇2ρ(r)	0.0263		0.0866	0.0284	0.1582	0.1100	0.1582
λ1	-0.0062		-0.1359	-0.0062	-0.0146	-0.0053	-0.0145
λ2	-0.0017		-0.1357	0.0018	0.0822	0.0530	0.0820
λ3	0.0342		0.3583	0.0327	0.0905	0.0624	0.0906
|λ1|/λ3	0.1813		0.3793	0.1896	0.1613	0.0849	0.1600
Distances (Å)	2.908		1.716
Aqueous solution
Parameter#	C13--H23	RCPN1	H22---28	RCPN2	Cl42--H41	RCP1	RCP2	RCP3
ρ(r)	0.0134	0.0133	0.0090	0.0090	0.0416	0.0198	0.0169	0.0198
∇2ρ(r)	0.0617	0.0666	0.0384	0.0398	0.0764	0.1574	0.1094	0.1574
λ1	-0.0093	-0.0081	-0.0079	-0.0074	-0.0534	-0.0145	-0.0056	-0.0145
λ2	-0.0031	0.0036	-0.0014	0.0014	-0.0532	0.0813	0.0552	0.0811
λ3	0.0742	0.0711	0.0476	0.0458	0.1828	0.0906	0.0597	0.0907
|λ1|/λ3	0.1253	0.1139	0.1660	0.1616	0.2921	0.1600	0.0938	0.1599
Distances (Å)	2.508		2.189		2.032

^# This symbol implies values in a.u. units.