Bonding in Β-Diketiminate Boron and Its Analogues

Supplementary Material for Structural Chemistry

Bonding in β-diketiminate boron and its analogues.

by

Wioleta Strzelczyk, Przemysław Sobieszczyk, Marcin Palusiak*

Department of Crystallography and Crystal Chemistry,

University of Łódź, Pomorska 149/153, 90-236 Łódź, Poland.

Email:

phone: 0 48 42 6355740

fax:0 48 42 6790447

Table of content:

S2 ...... / General information
S3 ...... / Geometries and total energies of systems investigated in paper

General Information

Geometries of all systems were optimized at MP2/aug-cc-pVTZ level of theory. If possible, symmetrised systems were taken for calculations. The frequency analysis was used to verify that the optimized geometries correspond to the ground state stationary points. No imaginary frequencies were found for optimized structures. MP2 density was taken for AIM analysis. Gaussian 03 RevE.01 wasused for geometry optimization, frequency analysis and WFN files production. Topological analysis was performed with the usage of AIM2000 program by F. Biegler-König. Geometries in Angstroms and total energies (both HF and MP2) in hartrees are given below. Note, that full SCF convergence was requested for all calculations, including SP calculations (SCF=Tight option in Gaussian 03).

S1

Supplementary Material for Structural Chemistry

System I

C 0.000000 0.000000 -2.034764

C 0.000000 -1.194367 -1.323034

C 0.000000 1.194367 -1.323034

H 0.000000 0.000000 -3.110775

H 0.000000 -2.142164 -1.848973

H 0.000000 -2.145999 0.418898

H 0.000000 2.145999 0.418898

H 0.000000 2.142164 -1.848973

B 0.000000 0.000000 0.943593

N 0.000000 -1.227766 -0.003827

N 0.000000 1.227766 -0.003827

F -1.141522 0.000000 1.735033

F 1.141522 0.000000 1.735033

HF=-449.330308\MP2=-450.842507

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Supplementary Material for Structural Chemistry

System II

C 0.000000 0.000000 -1.816089

C 0.000000 1.194247 -1.115671

C 0.000000 -1.194247 -1.115671

H 0.000000 0.000000 -2.893465

H 0.000000 2.149468 -1.623794

H 0.000000 2.115637 0.679514

H 0.000000 -2.115637 0.679514

H 0.000000 -2.149468 -1.623794

B 0.000000 0.000000 1.007895

N 0.000000 1.208771 0.224842

N 0.000000 -1.208771 0.224842

F 0.000000 0.000000 2.319928

HF=-349.6027689\MP2=-350.81 42537

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Supplementary Material for Structural Chemistry

System III

C 0.041850 -1.810067 0.000000

C 1.202592 -1.090724 0.000000

C -1.196599 -1.105723 0.000000

H 0.072507 -2.888612 0.000000

H 2.178565 -1.556541 0.000000

H 2.033860 0.763986 0.000000

H -2.110710 -1.699470 0.000000

B -0.111483 0.956977 0.000000

N 1.154591 0.268840 0.000000

N -1.318909 0.198917 0.000000

F -0.086183 2.300293 0.000000

HF=-349.2094931\MP2=-350.4386814

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Supplementary Material for Structural Chemistry

System IV

C 0.000000 -0.000593 2.002465

C 0.000000 1.254007 1.309675

C 0.000000 -1.204143 1.355088

H 0.000000 -0.000660 3.081072

H 0.000000 2.149056 1.935814

H 0.000000 2.322191 -0.272482

H 0.000000 -2.249572 -0.406699

H 0.000000 -2.125001 1.925689

N 0.000000 1.345025 0.010863

N 0.000000 -1.341185 0.016266

N 0.000000 -0.483969 -0.534308

HF=-226.0495376\MP2=-226.9690782

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Supplementary Material for Structural Chemistry

System V

C 0.000000 0.000116 1.828836

C 0.000000 1.286916 1.241683

C 0.000000 -1.280587 1.228168

H 0.000000 -0.005540 2.914015

H 0.000000 2.087659 2.000212

H 0.000000 2.634345 -0.083761

H 0.000000 -2.613841 -0.111608

H 0.000000 -2.089101 1.978499

N 0.000000 1.614323 -0.034293

N 0.000000 -1.594458 -0.051026

HF=-225.4346969\MP2=-226.3691831

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Supplementary Material for Structural Chemistry

System VI

H 0.000000 -2.416052 0.000000

H 2.291147 -1.322794 0.000000

H 2.092363 1.208026 0.000000

H 0.000000 2.645589 0.000000

H -2.092363 1.208026 0.000000

H -2.291147 -1.322794 0.000000

B 0.000000 1.454375 0.000000

B 1.259526 -0.727187 0.000000

B -1.259526 -0.727187 0.000000

N 1.220516 0.704665 0.000000

N -1.220516 0.704665 0.000000

N 0.000000 -1.409330 0.000000

HF=-241.245325\MP2=-242.1667532

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Supplementary Material for Structural Chemistry

System VII

C 0.000000 -1.393922 0.000000

C 1.207172 -0.696961 0.000000

C 1.207172 0.696961 0.000000

C 0.000000 1.393922 0.000000

C -1.207172 0.696961 0.000000

C -1.207172 -0.696961 0.000000

H 0.000000 -2.475713 0.000000

H 2.144030 -1.237856 0.000000

H 2.144030 1.237857 0.000000

H 0.000000 2.475713 0.000000

H -2.144030 1.237856 0.000000

H -2.144030 -1.237857 0.000000

HF=-230.7813012\MP2=-231.7446608

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Supplementary Material for Structural Chemistry

System VIII

C 0.000000 0.000000 0.762203

H 0.000000 1.015567 1.156163

H -0.879507 -0.507783 1.156163

H 0.879507 -0.507783 1.156163

C 0.000000 0.000000 -0.762203

H 0.000000 -1.015567 -1.156163

H -0.879507 0.507783 -1.156163

H 0.879507 0.507783 -1.156163

HF=-79.2603743\MP2=-79.6353681

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Supplementary Material for Structural Chemistry

System IX

C 0.000000 -0.666569 0.000000

H 0.923438 -1.228587 0.000000

H -0.923438 -1.228587 0.000000

C 0.000000 0.666569 0.000000

H -0.923438 1.228587 0.000000

H 0.923438 1.228587 0.000000

HF=-78.0646947\MP2=-78.4045291

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Supplementary Material for Structural Chemistry

System X

N -0.140609 0.749901 0.000000

H 0.310623 1.156524 0.809604

H 0.310623 1.156524 -0.809604

C 0.032339 -0.704192 0.000000

H -0.460246 -1.119429 0.877014

H -0.460246 -1.119429 -0.877014

H 1.072179 -1.043746 0.000000

HF=-95.2555529\MP2=-95.6671885

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Supplementary Material for Structural Chemistry

System XI

C -2.361827 1.183733 0.000000

H -1.647667 0.359997 0.000000

H -3.416127 0.923688 0.000000

N -2.039485 2.418747 0.000000

H -1.023416 2.513674 0.000000

HF=-94.0690094\MP2=-94.4468225

S1