From owner-chemistry@ccl.net Fri Apr 15 08:57:00 2016 From: "Partha Sengupta anapspsmo*_*gmail.com" To: CCL Subject: CCL: NBO data Message-Id: <-52143-160415084253-6028-/582HXYGMUKxcsGvhvtpsw++server.ccl.net> X-Original-From: Partha Sengupta Content-Type: multipart/alternative; boundary=94eb2c0985141e601605308559e6 Date: Fri, 15 Apr 2016 18:12:47 +0530 MIME-Version: 1.0 Sent to CCL by: Partha Sengupta [anapspsmo||gmail.com] --94eb2c0985141e601605308559e6 Content-Type: text/plain; charset=UTF-8 Friends, I got some NBO data. Please help me to comprehend these data serially. Partha Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. Reactant 44. LP*( 1) C 2 / 43. LP ( 1) C 1 1350.93 0.02 0.145 Reactant intermediate (RI 2. BD ( 2) C 1 - C 2 / 45. LP*( 1) C 3 50.97 0.15 0.094 2. BD ( 2) C 1 - C 2 / 47. LP ( 2) N 6 132.86 0.04 0.087 10. BD ( 2) C 4 - C 5 / 45. LP*( 1) C 3 59.82 0.14 0.096 10. BD ( 2) C 4 - C 5 / 47. LP ( 2) N 6 216.48 0.02 0.088 45. LP*( 1) C 3 /193. BD*( 2) C 1 - C 2 60.06 0.14 0.103 45. LP*( 1) C 3 /201. BD*( 2) C 4 - C 5 53.93 0.15 0.102 47. LP ( 2) N 6 /193. BD*( 2) C1 - C2 45.62 0.25 0.107 47. LP ( 2) N 6 /201. BD*( 2) C4 - C5 43.98 0.26 0.108 48. LP ( 1) N 8 / 54. LP*( 6)Pt 17 47.67 0.60 0.158 48. LP ( 1) N 8 / 55. LP*( 7)Pt 17 11.42 0.61 0.078 48. LP ( 1) N 8 /210. BD*( 1)Pt17 -Cl 18 42.18 0.40 0.117 53. LP*( 5)Pt 17 /210. BD*( 1)Pt 17 -Cl 18 216.42 0.06 0.159 210. BD*( 1)Pt 17 -Cl 18 / 54. LP*( 6)Pt 17 19.58 0.21 0.113 63. LP ( 4)Cl 19 / 54. LP*( 6)Pt 17 23.91 0.54 0.106 63. LP ( 4)Cl 19 / 55. LP*( 7)Pt 17 15.62 0.55 0.087 -- *Dr. Partha Sarathi SenguptaAssociate ProfessorVivekananda Mahavidyalaya, Burdwan* --94eb2c0985141e601605308559e6 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable

= Friends, I got some NBO data. Please help me to comprehend these data seria= lly.

Pa= rtha

Thre= shold for printing:=C2=A0=C2=A0 0.50 kcal/mol

=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0E(= 2)=C2=A0 E(j)-E(i) F(i,j)

Donor NBO (i)=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0Acceptor NBO (j)=C2=A0=C2=A0=C2=A0kcal/mol=C2=A0=C2=A0a= .u.=C2=A0=C2=A0=C2=A0 a.u.

Reactant=C2=A0

44. LP*(=C2=A0=C2=A0 1) C=C2=A0=C2=A0 2=C2=A0 =C2=A0 =C2=A0/ 43. LP (=C2=A0=C2=A0 1) C=C2=A0=C2=A0 1=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0 1350.93=C2=A0=C2=A0=C2=A0 0.02=C2=A0=C2=A0=C2=A0 0.145

=C2=A0

Reactant intermediate (RI

=C2=A0

2. =C2=A0=C2=A0BD (= =C2=A02) C=C2=A01 - C=C2=A0=C2=A02=C2=A0 =C2=A0/ 45. LP*(=C2=A01) C=C2=A0= =C2=A0 3=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 50.97=C2=A0=C2=A0=C2=A0 0.15=C2= =A0=C2=A0=C2=A0 0.094

=C2=A02.=C2=A0 =C2= =A0BD (=C2=A02) C=C2=A01 - C=C2=A02=C2=A0 =C2=A0=C2=A0/ 47. LP (=C2=A02) N= =C2=A0=C2=A0 6=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 132.8= 6=C2=A0=C2=A0=C2=A0 0.04=C2=A0=C2=A0=C2=A0 0.087

=C2=A0

10.=C2=A0 BD (=C2= =A02) C=C2=A0=C2=A0 4 - C=C2=A0=C2=A0 5=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= / 45. LP*(=C2=A0=C2=A0 1) C=C2=A0=C2=A0 3=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A059.82=C2=A0=C2=A0=C2=A0 0.14=C2=A0=C2=A0=C2=A0 0.096

=C2=A010.=C2=A0 BD (=C2=A0=C2=A0 2) C=C2=A0=C2=A0 4 - C=C2=A0=C2=A0 5=C2=A0 =C2=A0/ 47. LP (=C2=A0=C2=A0 2) N=C2=A0=C2=A0 6=C2=A0=C2=A0=C2=A0=C2=A0 =C2=A0=C2=A0=C2=A0216.48=C2=A0=C2=A0=C2=A0 0.02= =C2=A0=C2=A0=C2=A0 0.088

=C2=A0

45. LP*(=C2=A01) C= =C2=A0=C2=A0 3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0/193. BD*(=C2=A02) C=C2=A01 - C= =C2=A02=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A060.06=C2= =A0=C2=A0=C2=A0 0.14=C2=A0=C2=A0=C2=A0 0.103

=C2=A045.=C2=A0 LP*= (=C2=A0=C2=A0 1) C=C2=A0=C2=A0 3=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0/201. BD*(=C2=A0=C2=A0 2) C=C2=A04= - C=C2=A05=C2=A0=C2=A0=C2=A0=C2=A0=C2=A053.93=C2=A0=C2=A0=C2=A0 0.15=C2=A0= =C2=A0=C2=A0 0.102

=C2=A0

47. LP (=C2=A0=C2= =A0 2) N=C2=A0=C2=A06=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0/193. B= D*(=C2=A02) C1 - C2=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A045.62=C2=A0=C2=A0=C2=A0 0.25=C2=A0=C2=A0=C2=A0 0.107

=C2=A0 47. LP (=C2=A0=C2=A0 2) N=C2=A0=C2=A0 6=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0/201. BD*(=C2=A02) C4 - C5=C2=A0 =C2=A0 =C2= =A0 =C2=A0=C2=A043.98=C2=A0=C2=A0=C2=A0 0.26=C2=A0=C2=A0=C2=A0 0.108

=C2=A0

48. LP (=C2=A01) N= =C2=A0=C2=A0 8=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0/ 54. LP*(=C2=A06)Pt=C2=A0 17=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A047.67=C2=A0=C2=A0=C2=A0 0.60=C2=A0=C2=A0=C2=A0 0.158

=C2=A048.=C2=A0 LP (=C2=A0=C2=A0 1) N=C2=A0=C2=A0 8=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0/ 55. LP*(=C2=A0=C2=A07)Pt=C2=A0 17=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A01= 1.42=C2=A0=C2=A0=C2=A0 0.61=C2=A0=C2=A0=C2=A0 0.078

=C2=A0

48. LP (=C2=A01) N=C2=A0=C2=A0 8=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0/210.= BD*(=C2=A01)Pt17 -Cl=C2=A018=C2=A0=C2=A0=C2=A0=C2=A042.18=C2=A0=C2=A0=C2= =A0 0.40=C2=A0=C2=A0=C2=A0 0.117

53. LP*(=C2=A05)Pt=C2=A0 17=C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0/210. BD*(=C2=A01)Pt=C2=A017 -Cl=C2=A018= =C2=A0 =C2=A0=C2=A0216.42=C2=A0=C2=A0=C2=A0 0.06=C2=A0=C2=A0=C2=A0 0.159

=C2=A0

210. BD*(=C2=A0=C2=A01)Pt=C2=A017 -= Cl=C2=A018=C2=A0 =C2=A0=C2=A0/ 54. LP*(=C2=A0=C2=A0 6)Pt=C2=A0 17=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A019.58=C2=A0=C2=A0=C2=A0 0.21=C2=A0= =C2=A0=C2=A0 0.113

=C2=A0

63.=C2=A0 LP (=C2= =A0=C2=A04)Cl=C2=A0 19=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 / 54. LP*(=C2=A0=C2=A0 6)Pt=C2=A0 17=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A023.91=C2=A0=C2=A0=C2=A0 0= .54=C2=A0=C2=A0 =C2=A00.106

63.=C2=A0 LP (=C2= =A0=C2=A0 4)Cl=C2=A0 19=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 / 55. LP*(=C2=A0=C2=A0 7)Pt=C2=A0 17=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A015.62=C2=A0=C2=A0=C2=A0 0= .55=C2=A0=C2=A0=C2=A0 0.087


--
Dr. Partha Sarathi Sengupta
Associate Professo= r
Vivekananda Mahavidyalaya, Burdwan
--94eb2c0985141e601605308559e6--