Calculated energies for geometry optimized monomeric (Em), dimeric (Ed) and Table 2 trimeric (Et) MeIn(SR’)2 species (kJ mol-1). (n = 1) (n = 2) (n = 3) 2Em 3Em Em Ed Et Ed Et – – [MeIn(SOOS)]n -3214462 -6428965 -40 [Me(SNNS)]n -3316351 -6632723 -20 [Me(ONS2)]n -3265399 -6530832 -9796252 -35 (-18)a -56 (-19)b [MeIn(NNS2)]n -3316359 -6632721 +3 [Me(NNS2Pr)]n -3419475 -6839015 -64 [MeIn(pyrS)2]n -3725826 -7451601 +51 [MeIn(SNS)]n -2861684 -5723445 -8585169 -78 (-39)a -119 (-40)b - (Ed 2Em)/2 a – - (Et 3Em)/3 b – Table 3 In-CMe bond distances and [v(In-CMe)] FT-Raman stretching frequencies for 1-8 [experimental (calculated)]. Bonding Environment (eq/ax)a d(In-CMe) (Å) v(In-CMe) (cm-1) 1 SSC/OS* 2.133(4) (2.15) 518 (510) 2 SSC/NN 2.177(2) (2.17) 484 (490) 3 SSC/OOS* 2.149(2) (2.14) 506 (510) 4 SNC/NS 2.156(5) (2.16) 480 (495) 5 SSC/NS* 2.147(8) (2.16) 497 (493)
Table 2 Calculated energies for geometry optimized monomeric (Em), dimeric (Ed) and trimeric (Et) MeIn(SR’)2 species (kJ mol-1). Em (n = 1) Ed (n = 2) Et (n = 3) Ed – 2Em Et – 3Em [MeIn(SOOS)]n -3214462 -6428965 -40 [Me(SNNS)]n -3316351 -6632723 -20 [Me(ONS2)]n -3265399 -6530832 -9796252 -35 (-18)a -56 (-19)b [MeIn(NNS2)]n -3316359 -6632721 +3 [Me(NNS2Pr)]n -3419475 -6839015 -64 [MeIn(pyrS)2]n -3725826 -7451601 +51 [MeIn(SNS)]n -2861684 -5723445 -8585169 -78 (-39)a -119 (-40)b a - (Ed – 2Em)/2 b - (Et – 3Em)/3 Table 3 In-CMe bond distances and [v(In-CMe)] FT-Raman stretching frequencies for 1-8 [experimental (calculated)]. Bonding Environment (eq/ax)a d(In-CMe) (Å) v(In-CMe) (cm-1) 1 SSC/OS* 2.133(4) (2.15) 518 (510) 2 SSC/NN 2.177(2) (2.17) 484 (490) 3 SSC/OOS* 2.149(2) (2.14) 506 (510) 4 SNC/NS 2.156(5) (2.16) 480 (495) 5 SSC/NS* 2.147(8) (2.16) 497 (493)
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