Ground states of molecules. XXVII. MINDO/3 calculations for carbon, hydrogen, oxygen, and nitrogen species

Five‐Membered Heterocycles: Furan

“…Satisfactory molecular geometry and heat of formation for 1 have been obtained from MINDO/3 semi-empirical MO calculations [35]. In addition, MINDO/3 calculated vibration frequencies for 1 [36] agree well with values obtained experimentally [37].…”

“…Shown below are several furan-containing natural products (35)(36)(37)(38)(39)(40) Furan-containing molecules are also useful as catalysts, pharmaceuticals and electronic devices. For example, in the synthesis of a highly potent and selective serotonin reuptake inhibitor (BMS-594726), MacMillans furan-containing imidazolidinone catalyst 41 [48] has been employed in the key enantioselective indole alkylation step, leading to a desired product with an enantiomeric excess of 84% [49].…”

Dewar Benzene and Some of its Derivatives. A photoelectron spectroscopic analysis [1]

“…Semiempirical SCF Approaches - Table 3 compares the observed Iv,j with those that we have calculated by two semiempirical procedures -SPINDO [31] (column 3) and MIND013 /3k] [17] (column 4) -as well as by the STO-3G [32] ab Table 3. Observed ionization energies (Iv,j) and theoretically calculated orbital energies ( - initio procedure (column 5).…”

“…This was achieved by minimizing total energy with respect to all internal coordinates under CzV symmetry by the MINDO/3 procedure [3k] [17]. The results are listed in the first column of Table 2.…”

The potential, limitations, and challenges of divide and conquer quantum electronic structure calculations on energetic materials.

“…The accurate and fast calculation of forces is important in the description of reactions of energetic materials. This implementation described in this report uses MINDO3, a semi-empirical quantum mechanical method chosen here for its simplicity and speed [27,28,29]. More accurate density functional methods can be used instead, but this is not available in the current implementation.…”